2-(1H-1,3-benzodiazol-1-yl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

• ChemBase编号: 458485
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1n(cnn1)C1CCCCC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H24N6O/c1-14(24-12-21-16-9-5-6-10-17(16)24)19(26)20-11-18-23-22-13-25(18)15-7-3-2-4-8-15/h5-6,9-10,12-15H,2-4,7-8,11H2,1H3,(H,20,26)
• InChIKey: VMFLQBKAYBETHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.953046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4234192
• LogD (pH = 7.4): 1.6832182
• Log P: 1.6883255
• 摩尔折射率: 100.1841 cm^3
• 极化性: 38.98257 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.92
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5