3-(2-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 397364
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(C2N(Cc3n(ccc3)c3cnccc3)CCc3c2nc[nH]3)c(n(nc1)C)C
• Canonical SMILES: Cc1n(C)ncc1C1N(CCc2c1nc[nH]2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C21H23N7/c1-15-18(12-25-26(15)2)21-20-19(23-14-24-20)7-10-27(21)13-17-6-4-9-28(17)16-5-3-8-22-11-16/h3-6,8-9,11-12,14,21H,7,10,13H2,1-2H3,(H,23,24)
• InChIKey: CFMCJHCJPCFTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 3-(2-{[4-(1,5-dimethylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyridine
• 别名: 4-(1,5-dimethyl-1H-pyrazol-4-yl)-5-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5299759
• LogD (pH = 7.4): 1.5081282
• Log P: 1.5610038
• 摩尔折射率: 130.8274 cm^3
• 极化性: 41.826206 Å^3
• 极化表面积: 67.56 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: 1
• Log P: 0.22
• LOG S: -2.41
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 4