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

• ChemBase编号: 377261
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc(nn1C)C)CN1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1nc(nn1C)C
• InChI: InChI=1S/C18H22N6O/c1-12-19-17(23(2)22-12)11-24-8-7-15-16(10-24)21-18(20-15)13-5-4-6-14(9-13)25-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: ZARKWJXZIHTYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4881149
• LogD (pH = 7.4): 1.5241033
• Log P: 1.5740774
• 摩尔折射率: 118.5371 cm^3
• 极化性: 37.046696 Å^3
• 极化表面积: 71.86 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: 1
• Log P: 1.61
• LOG S: -2.04
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4