N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 438019
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C)C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H24FN5O/c1-14-19(15(2)25(4)23-14)9-10-20(27)24(3)12-16-11-22-26(13-16)18-7-5-17(21)6-8-18/h5-8,11,13H,9-10,12H2,1-4H3
• InChIKey: WGUKTVCOFJIEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.4052057
• LogD (pH = 7.4): 2.407725
• Log P: 2.4077573
• 摩尔折射率: 115.4175 cm^3
• 极化性: 39.16199 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 1.78
• LOG S: -3.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0