6-(2-hydroxyethyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 535895
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O2/c1-24(12-16-10-22-25(14-16)17-5-3-2-4-6-17)20(28)18-11-23-26-13-15(7-8-27)9-21-19(18)26/h2-6,9-11,13-14,27H,7-8,12H2,1H3
• InChIKey: QIUCXQRIXJDYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2825335
• LogD (pH = 7.4): 1.2825676
• Log P: 1.2825681
• 摩尔折射率: 117.1906 cm^3
• 极化性: 39.808933 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.42
• LOG S: -2.04
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 6