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

• ChemBase编号: 637266
• 分子式: C19H15ClFN3O
• 平均质量: 355.7933032
• 单一同位素质量: 355.08876802
• SMILES: c1(C(=O)NC2(CC2)c2cc(Cl)ccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Clc1cccc(c1)C1(CC1)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H15ClFN3O/c20-14-5-2-4-13(10-14)19(7-8-19)23-18(25)16-11-22-24-17(16)12-3-1-6-15(21)9-12/h1-6,9-11H,7-8H2,(H,22,24)(H,23,25)
• InChIKey: AOVURZGRTWFFNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630484
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.24532
• LogD (pH = 7.4): 4.242847
• Log P: 4.2453747
• 摩尔折射率: 95.2193 cm^3
• 极化性: 36.83051 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.86
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4