1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole

• ChemBase编号: 413677
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c1(c2nnn(c2)Cc2n(cnn2)C2CCCCC2)nc(n2c1cccc2)C
• Canonical SMILES: Cc1nc(c2n1cccc2)c1nnn(c1)Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H22N8/c1-14-21-19(17-9-5-6-10-26(14)17)16-11-25(24-22-16)12-18-23-20-13-27(18)15-7-3-2-4-8-15/h5-6,9-11,13,15H,2-4,7-8,12H2,1H3
• InChIKey: IEWQCBGBAXNQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazole
• 别名: 1-{1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61781734
• LogD (pH = 7.4): 1.6478294
• Log P: 1.742045
• 摩尔折射率: 115.4515 cm^3
• 极化性: 40.148937 Å^3
• 极化表面积: 78.72 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: 0
• Log P: 1.88
• LOG S: -3.45
• 极化表面积: 78.72 Å^2
• 可自由旋转的化学键: 4