1-(4-fluorophenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 597437
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1(ncc(c1)CNC(=O)C1(CC1)c1ccc(cc1)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c1-27-19-5-3-2-4-18(19)25-14-15(13-24-25)12-23-20(26)21(10-11-21)16-6-8-17(22)9-7-16/h2-9,13-14H,10-12H2,1H3,(H,23,26)
• InChIKey: UZZJNUVKPZBQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.512854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4582949
• LogD (pH = 7.4): 3.4583242
• Log P: 3.4583244
• 摩尔折射率: 101.0117 cm^3
• 极化性: 38.854412 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6