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

• ChemBase编号: 748057
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: N1(C(c2c([nH]cn2)CC1)c1nc[nH]c1)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCc2c(C1c1nc[nH]c1)nc[nH]2
• InChI: InChI=1S/C20H21N7O/c1-28-15-4-2-14(3-5-15)27-9-7-22-18(27)11-26-8-6-16-19(25-13-24-16)20(26)17-10-21-12-23-17/h2-5,7,9-10,12-13,20H,6,8,11H2,1H3,(H,21,23)(H,24,25)
• InChIKey: SEIMVVVOICLUPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.539514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36297342
• LogD (pH = 7.4): 1.1504653
• Log P: 1.2157751
• 摩尔折射率: 115.6227 cm^3
• 极化性: 40.82102 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -1.74
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5