2-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 839470
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H19N5O/c1-15-12-24-13-17(8-9-19(24)22-15)20(26)23-18(14-25-11-5-10-21-25)16-6-3-2-4-7-16/h2-13,18H,14H2,1H3,(H,23,26)
• InChIKey: RBDFVXUFNKDDKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3269005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.324376
• LogD (pH = 7.4): 1.958148
• Log P: 1.9790571
• 摩尔折射率: 111.7782 cm^3
• 极化性: 37.561234 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.22
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5