1-(4-fluorophenyl)-N-(2-methoxyethyl)-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 479266
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)nn(c1C)c1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C20H24FN5O2/c1-14-19(15(2)26(23-14)18-7-5-17(21)6-8-18)20(27)25(9-10-28-4)13-16-11-22-24(3)12-16/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: SVMHRCOANBUXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(2-methoxyethyl)-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-(2-methoxyethyl)-3,5-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(4-fluorophenyl)-N-(2-methoxyethyl)-3,5-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9357731
• LogD (pH = 7.4): 1.9360443
• Log P: 1.9360478
• 摩尔折射率: 117.8086 cm^3
• 极化性: 39.671238 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.01
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7