[4-({1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 704976
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)15-8-14(21-22-15)16(25)23-6-5-13(9-23)7-11-1-3-12(10-24)4-2-11/h1-4,8,13,24H,5-7,9-10H2,(H,21,22)
• InChIKey: KAKDRNWUARTLHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: {4-[(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 8.339319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3403022
• LogD (pH = 7.4): 2.2948616
• Log P: 2.3409154
• 摩尔折射率: 87.6209 cm^3
• 极化性: 31.679663 Å^3
• 极化表面积: 69.22 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: 1.08
• LOG S: -2.7
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5