2-cyclopropyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 650005
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C20H20FN5O/c1-13-18(10-22-19(24-13)15-3-4-15)20(27)25(2)11-14-9-23-26(12-14)17-7-5-16(21)6-8-17/h5-10,12,15H,3-4,11H2,1-2H3
• InChIKey: KCZGVMNRJBSJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5864828
• LogD (pH = 7.4): 2.586607
• Log P: 2.5866084
• 摩尔折射率: 101.3999 cm^3
• 极化性: 37.876534 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.94
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5