4-(5-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-imidazole

• ChemBase编号: 686510
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: N1(C(c2c([nH]cn2)CC1)c1nc[nH]c1)Cc1n(c2c(C)cccc2)ccc1
• Canonical SMILES: Cc1ccccc1n1cccc1CN1CCc2c(C1c1nc[nH]c1)nc[nH]2
• InChI: InChI=1S/C21H22N6/c1-15-5-2-3-7-19(15)27-9-4-6-16(27)12-26-10-8-17-20(25-14-24-17)21(26)18-11-22-13-23-18/h2-7,9,11,13-14,21H,8,10,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: YFGPNJVPBCIFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-imidazole
• IUPAC传统名: 4-(5-{[1-(2-methylphenyl)pyrrol-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-imidazole
• 别名: 4-(1H-imidazol-4-yl)-5-{[1-(2-methylphenyl)-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: 12.539528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6894438
• LogD (pH = 7.4): 2.872259
• Log P: 2.9320567
• 摩尔折射率: 116.5552 cm^3
• 极化性: 40.98135 Å^3
• 极化表面积: 65.53 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: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.97
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 4