4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 484390
• 分子式: C21H18ClF3N4O
• 平均质量: 434.8420296
• 单一同位素质量: 434.11212356
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C21H18ClF3N4O/c22-18-7-2-1-6-17(18)15-8-9-28(12-15)20(30)19-13-29(27-26-19)11-14-4-3-5-16(10-14)21(23,24)25/h1-7,10,13,15H,8-9,11-12H2
• InChIKey: VVSSSKQNUVHFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole
• 别名: 4-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8150134
• LogD (pH = 7.4): 4.8150134
• Log P: 4.8150134
• 摩尔折射率: 119.3169 cm^3
• 极化性: 39.685535 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -7.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4