2-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 503136
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C20H18N6O/c27-20(21-11-19-24-23-18-7-4-10-26(18)19)15-8-9-17-22-16(13-25(17)12-15)14-5-2-1-3-6-14/h1-3,5-6,8-9,12-13H,4,7,10-11H2,(H,21,27)
• InChIKey: IGMSNFFIUFLIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-phenyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.08301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9688095
• LogD (pH = 7.4): 1.1563549
• Log P: 1.1594031
• 摩尔折射率: 104.019 cm^3
• 极化性: 39.07309 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.92
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4