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

• ChemBase编号: 709023
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H26N6O/c1-23-10-13(9-22-23)11-24(14-5-3-2-4-6-14)18(25)17-16-15(7-8-19-17)20-12-21-16/h9-10,12,14,17,19H,2-8,11H2,1H3,(H,20,21)
• InChIKey: KIRXHNVTPMRFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888792
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45568672
• LogD (pH = 7.4): 0.706431
• Log P: 0.8121159
• 摩尔折射率: 107.162 cm^3
• 极化性: 36.764442 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.75
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4