N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 585959
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(Cc1cn(nc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H21N5O2/c1-24-12-16(11-22-24)13-25(9-10-27)21(28)18-7-8-20-23-19(15-26(20)14-18)17-5-3-2-4-6-17/h2-8,11-12,14-15,27H,9-10,13H2,1H3
• InChIKey: LUOQVFKMXDGULH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.3656697
• LogD (pH = 7.4): 1.5498664
• Log P: 1.5528487
• 摩尔折射率: 119.3807 cm^3
• 极化性: 41.37193 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.572951
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.67
• LOG S: -2.51
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1