N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 660466
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C16H18N6O/c1-11-5-4-8-21-12(9-17-14(11)21)10-18-16(23)15-20-19-13-6-2-3-7-22(13)15/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,18,23)
• InChIKey: KGORQLBOAODQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.818322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4540416
• LogD (pH = 7.4): 0.26462373
• Log P: 0.30869704
• 摩尔折射率: 88.9247 cm^3
• 极化性: 31.774141 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.22
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3