2-phenyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 633700
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C21H16N6O/c28-21(22-12-20-25-24-19-8-4-5-11-27(19)20)16-9-10-18-23-17(14-26(18)13-16)15-6-2-1-3-7-15/h1-11,13-14H,12H2,(H,22,28)
• InChIKey: FOQDXRQUIPEYHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-phenyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.103584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3000997
• LogD (pH = 7.4): 1.487388
• Log P: 1.490433
• 摩尔折射率: 108.7099 cm^3
• 极化性: 40.583637 Å^3
• 极化表面积: 76.59 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: 2.72
• LOG S: -4.21
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 4