N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 757590
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: [nH]1c(C(=O)NCc2c(n3cncc3)nccc2)ccc1c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]1)c1ccccc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H17N5O/c26-20(18-9-8-17(24-18)15-5-2-1-3-6-15)23-13-16-7-4-10-22-19(16)25-12-11-21-14-25/h1-12,14,24H,13H2,(H,23,26)
• InChIKey: UFVKOLVXQGFNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.523551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0280774
• LogD (pH = 7.4): 2.4552236
• Log P: 2.4790967
• 摩尔折射率: 110.4007 cm^3
• 极化性: 38.775284 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.89
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5