3-(4-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 748573
• 分子式: C19H16FN3O
• 平均质量: 321.3482432
• 单一同位素质量: 321.12774037
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H16FN3O/c20-14-8-6-13(7-9-14)16-11-18(23-22-16)19(24)21-17-10-15(17)12-4-2-1-3-5-12/h1-9,11,15,17H,10H2,(H,21,24)(H,22,23)/t15-,17+/m0/s1
• InChIKey: DBBOJVXSGASBKE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.428936
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4117956
• LogD (pH = 7.4): 3.407921
• Log P: 3.4118662
• 摩尔折射率: 90.3564 cm^3
• 极化性: 34.959736 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: 2.14
• LOG S: -3.37
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4