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

• ChemBase编号: 839880
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(c2c([nH]cn2)CC1)c1ccncc1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H22N8/c1-14-9-17(15(2)28(14)27-12-24-25-13-27)10-26-8-5-18-19(23-11-22-18)20(26)16-3-6-21-7-4-16/h3-4,6-7,9,11-13,20H,5,8,10H2,1-2H3,(H,22,23)
• InChIKey: MOVPPYFOPVGONO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4352207
• LogD (pH = 7.4): -0.5323547
• Log P: -0.47201407
• 摩尔折射率: 112.653 cm^3
• 极化性: 40.25313 Å^3
• 极化表面积: 80.45 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: 1
• Log P: 0.51
• LOG S: -0.06
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 4