3-hydroxy-3-phenyl-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 755325
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-12(2)21-10-14(18-19-21)17-15(22)20-9-8-16(23,11-20)13-6-4-3-5-7-13/h3-7,10,12,23H,8-9,11H2,1-2H3,(H,17,22)
• InChIKey: YOKMYGHCADQCBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-phenyl-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-N-(1-isopropyl-1,2,3-triazol-4-yl)-3-phenylpyrrolidine-1-carboxamide
• 别名: 3-hydroxy-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-3-phenylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.863704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6459273
• LogD (pH = 7.4): 1.6457874
• Log P: 1.6459292
• 摩尔折射率: 99.4935 cm^3
• 极化性: 32.755924 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.72
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3