N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 634487
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)CNC(=O)c1nc2n(c1)cccc2C
• InChI: InChI=1S/C15H17N5O/c1-10-5-4-6-20-9-13(17-14(10)20)15(21)16-8-12-7-11(2)18-19(12)3/h4-7,9H,8H2,1-3H3,(H,16,21)
• InChIKey: GIRYDNBKCLRACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.644664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9278444
• LogD (pH = 7.4): 0.9367276
• Log P: 0.93684196
• 摩尔折射率: 92.5657 cm^3
• 极化性: 29.667238 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.43
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3