3-methyl-5-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)-4H-1,2,4-triazole

• ChemBase编号: 323706
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c12c(scc2)CCN(C1)CCCc1nnc([nH]1)C
• Canonical SMILES: Cc1nnc([nH]1)CCCN1CCc2c(C1)ccs2
• InChI: InChI=1S/C13H18N4S/c1-10-14-13(16-15-10)3-2-6-17-7-4-12-11(9-17)5-8-18-12/h5,8H,2-4,6-7,9H2,1H3,(H,14,15,16)
• InChIKey: ZVGZEBDXPSFZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(3-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propyl)-4H-1,2,4-triazole
• 别名: 5-[3-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.5648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.634625
• LogD (pH = 7.4): 0.11758955
• Log P: 1.234869
• 摩尔折射率: 75.9163 cm^3
• 极化性: 27.962305 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4