2-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 317721
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(n(nc(n1)C1CC1)c1c(C(F)(F)F)cccc1)C1N(C(=O)N)CCC1
• Canonical SMILES: NC(=O)N1CCCC1c1nc(nn1c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C17H18F3N5O/c18-17(19,20)11-4-1-2-5-12(11)25-15(22-14(23-25)10-7-8-10)13-6-3-9-24(13)16(21)26/h1-2,4-5,10,13H,3,6-9H2,(H2,21,26)
• InChIKey: UZXQESYXTUYXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}pyrrolidine-1-carboxamide
• 别名: 2-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.022844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.120981
• LogD (pH = 7.4): 3.1209898
• Log P: 3.12099
• 摩尔折射率: 89.695 cm^3
• 极化性: 33.198776 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.54
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3