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

• ChemBase编号: 681984
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12C(c3cc(Cn4ncnc4)c(cc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O/c1-23-14-3-2-11(6-12(14)7-22-10-17-8-21-22)15-16-13(4-5-18-15)19-9-20-16/h2-3,6,8-10,15,18H,4-5,7H2,1H3,(H,19,20)
• InChIKey: GRBQPGOUTHNJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• 别名: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.94398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2267915
• LogD (pH = 7.4): 0.16356805
• Log P: 0.47035635
• 摩尔折射率: 98.5473 cm^3
• 极化性: 32.77731 Å^3
• 极化表面积: 80.65 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: 5
• 质子供体: 2
• Log P: 0.04
• LOG S: -1.8
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 4