N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 595028
• 分子式: C20H17ClFN3O
• 平均质量: 369.8198832
• 单一同位素质量: 369.10441808
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC1(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CNC(=O)c2c[nH]nc2c2cccc(c2)F)CC1
• InChI: InChI=1S/C20H17ClFN3O/c21-15-6-4-14(5-7-15)20(8-9-20)12-23-19(26)17-11-24-25-18(17)13-2-1-3-16(22)10-13/h1-7,10-11H,8-9,12H2,(H,23,26)(H,24,25)
• InChIKey: RQONGVSHTVGNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6914835
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4238997
• LogD (pH = 7.4): 4.4217525
• Log P: 4.4239507
• 摩尔折射率: 99.941 cm^3
• 极化性: 38.67048 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.36
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5