(2S)-2-(hydroxymethyl)-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 688942
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: C(=O)(Nc1n(ncc1)Cc1c(C(F)(F)F)cccc1)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccnn1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c18-17(19,20)14-6-2-1-4-12(14)10-24-15(7-8-21-24)22-16(26)23-9-3-5-13(23)11-25/h1-2,4,6-8,13,25H,3,5,9-11H2,(H,22,26)/t13-/m0/s1
• InChIKey: UYMBCECCCWMLCX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(hydroxymethyl)-N-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(hydroxymethyl)-N-(2-{[2-(trifluoromethyl)phenyl]methyl}pyrazol-3-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(hydroxymethyl)-N-{1-[2-(trifluoromethyl)benzyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.179528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2196376
• LogD (pH = 7.4): 2.2196965
• Log P: 2.219698
• 摩尔折射率: 101.6376 cm^3
• 极化性: 32.95717 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5