N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 735395
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c12c(C(=O)N(Cc3cn(nc3)c3ccc(cc3)F)C)cnn1c(cc(n2)C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C20H19FN6O/c1-13-8-14(2)27-19(24-13)18(10-23-27)20(28)25(3)11-15-9-22-26(12-15)17-6-4-16(21)5-7-17/h4-10,12H,11H2,1-3H3
• InChIKey: LFCNJCRQAYKDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.234854
• LogD (pH = 7.4): 2.2348897
• Log P: 2.23489
• 摩尔折射率: 115.5773 cm^3
• 极化性: 38.782543 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: 0.41
• LOG S: -2.31
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4