N,5,7-trimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 636986
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12n(nc(c1)C(=O)N(Cc1cn(nc1)c1ccccc1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O/c1-14-9-15(2)26-19(22-14)10-18(23-26)20(27)24(3)12-16-11-21-25(13-16)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3
• InChIKey: KBMKHAZQDUOAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5,7-trimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4780028
• LogD (pH = 7.4): 2.478038
• Log P: 2.4780385
• 摩尔折射率: 114.9889 cm^3
• 极化性: 39.10508 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4