2-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 408937
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• 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/C21H20N6O/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/h1-3,6-7,9-10,13-14H,4-5,8,11-12H2,(H,22,28)
• InChIKey: DHOBVDNOEOXABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-phenyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-phenyl-N-(5,6,7,8-tetrahydro[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: 14.083399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4133695
• LogD (pH = 7.4): 1.6009234
• Log P: 1.6039718
• 摩尔折射率: 108.62 cm^3
• 极化性: 40.91552 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: 1.86
• LOG S: -3.5
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4