N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 504676
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]1)c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H18N4O/c23-18(21-17-12-19-16-8-4-5-11-22(16)17)15-10-9-14(20-15)13-6-2-1-3-7-13/h1-3,6-7,9-10,12,20H,4-5,8,11H2,(H,21,23)
• InChIKey: ZRINOCISMRMQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: 5-phenyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.031063
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9635401
• LogD (pH = 7.4): 2.5936358
• Log P: 2.6213758
• 摩尔折射率: 90.2833 cm^3
• 极化性: 34.89548 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.04
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3