[(2S)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 856943
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)n[nH]c(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)11-3-1-5-14(7-11)26-10-12-8-15(22-21-12)16(25)23-6-2-4-13(23)9-24/h1,3,5,7-8,13,24H,2,4,6,9-10H2,(H,21,22)/t13-/m0/s1
• InChIKey: PGJXTDWHQBIHGV-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl]methanol
• 别名: {(2S)-1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazol-3-yl)carbonyl]-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 10.077334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1013741
• LogD (pH = 7.4): 2.1004968
• Log P: 2.1013865
• 摩尔折射率: 88.6757 cm^3
• 极化性: 32.43119 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -5.2
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5