N,8-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 458906
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)c(C)ccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O/c1-15-7-6-10-24-14-18(22-19(15)24)20(26)23(2)12-16-11-21-25(13-16)17-8-4-3-5-9-17/h3-11,13-14H,12H2,1-2H3
• InChIKey: RZBDUEZQRZCDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7590592
• LogD (pH = 7.4): 2.7670028
• Log P: 2.767105
• 摩尔折射率: 102.4517 cm^3
• 极化性: 38.242695 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.11
• LOG S: -3.52
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4