2-(4-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazol-1-yl)-6-methylpyridine

• ChemBase编号: 759045
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c12c(n[nH]c2CCN(C(=O)c2ncn(c2)c2nc(ccc2)C)C1)C1CCCCC1
• Canonical SMILES: Cc1cccc(n1)n1cnc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCCCC1
• InChI: InChI=1S/C22H26N6O/c1-15-6-5-9-20(24-15)28-13-19(23-14-28)22(29)27-11-10-18-17(12-27)21(26-25-18)16-7-3-2-4-8-16/h5-6,9,13-14,16H,2-4,7-8,10-12H2,1H3,(H,25,26)
• InChIKey: IZEAODIGFJTGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-imidazol-1-yl)-6-methylpyridine
• IUPAC传统名: 2-(4-{3-cyclohexyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}imidazol-1-yl)-6-methylpyridine
• 别名: 3-cyclohexyl-5-{[1-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): 2.9317727
• Log P: 2.933126
• 摩尔折射率: 122.6455 cm^3
• 极化性: 41.89008 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.372427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8370285

Provided by Chembridge

• Log P: 2.53
• LOG S: -4.21
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1