N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 509681
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(n2c(nc1)cccc2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C15H17N5O/c1-10(7-12-8-11(2)18-19-12)17-15(21)13-9-16-14-5-3-4-6-20(13)14/h3-6,8-10H,7H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: BYKLDFBBEHUPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.760534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2247004
• LogD (pH = 7.4): 0.3092188
• Log P: 0.31043008
• 摩尔折射率: 81.8422 cm^3
• 极化性: 29.821974 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.4
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4