3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2,5-dimethyl-1-phenyl-1H-pyrrole

• ChemBase编号: 472475
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H20N4O/c1-13-10-16(14(2)23(13)15-6-4-3-5-7-15)19(24)22-9-8-17-18(11-22)21-12-20-17/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: OCHNMRISSZRKRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5193646
• LogD (pH = 7.4): 2.0338802
• Log P: 2.0505426
• 摩尔折射率: 105.3243 cm^3
• 极化性: 35.872807 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.01
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2