N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 532842
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12C(C(=O)NCc3n(cnn3)C3CCCCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H23N7O/c24-16(15-14-12(6-7-17-15)19-9-20-14)18-8-13-22-21-10-23(13)11-4-2-1-3-5-11/h9-11,15,17H,1-8H2,(H,18,24)(H,19,20)
• InChIKey: WQFNEAZPIFPXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8606657
• LogD (pH = 7.4): -0.7214179
• Log P: -0.62149936
• 摩尔折射率: 90.7566 cm^3
• 极化性: 34.07779 Å^3
• 极化表面积: 100.52 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: 3
• Log P: -0.86
• LOG S: -2.18
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4