5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine

• ChemBase编号: 1173
• 分子式: C23H28N8
• 平均质量: 416.52202
• 单一同位素质量: 416.24369294
• SMILES: n1(nc(nc1CCCC)CCCC)Cc1ccc(nc1)c1c(cccc1)c1n[nH]nn1
• Canonical SMILES: CCCCc1nc(nn1Cc1ccc(nc1)c1ccccc1c1n[nH]nn1)CCCC
• InChI: InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
• InChIKey: YONOBYIBNBCDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine
• IUPAC传统名: forasartan
• 别名: Forasartan

登记号

• CAS号: 145216-43-9
• PubChem SID: 160964636; 46505698
• PubChem CID: 132706

理论计算性质

JChem

• Acid pKa: 7.3489585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.8739867
• LogD (pH = 7.4): 5.5786757
• Log P: 5.89256
• 摩尔折射率: 145.4405 cm^3
• 极化性: 47.581337 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.51
• LOG S: -4.8
• 溶解度: 6.67e-03 g/l

详细说明

DrugBank - DB01342

• Drug Groups: approved
• Description: Forasartan, a specific angiotensin II antagonist, is used alone or with other antihypertensive agents to treat hypertension. Forasartan competes with angiotensin II for binding at the AT1 receptor subtype. As angiotensin II is a vasoconstrictor which also stimulates the synthesis and release of aldosterone, blockage of its effects results in a decreases in systemic vascular resistance.
• Indication: For the treatment of hypertension.
• Pharmacology: Forasartan, a specific angiotensin II antagonist, is used alone or with other antihypertensive agents to treat hypertension. By inhibiting angiotensin II receptors, this drug leads to a decrease in sodium reabsorption (which decreases water content of blood) and a decrease in vasoconstriction. Combined, this has the effect of lowering blood pressure.
• Affected Organisms: Humans and other mammals