1-cyclohexyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole

• ChemBase编号: 699821
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)nnn(c1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1nnn(c1)C1CCCCC1
• InChI: InChI=1S/C19H23FN4O/c20-15-10-8-14(9-11-15)18-7-4-12-23(18)19(25)17-13-24(22-21-17)16-5-2-1-3-6-16/h8-11,13,16,18H,1-7,12H2
• InChIKey: WUNGQAXNFLKSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-cyclohexyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-cyclohexyl-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-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): 3.8360827
• LogD (pH = 7.4): 3.836083
• Log P: 3.836083
• 摩尔折射率: 104.8726 cm^3
• 极化性: 35.256973 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.38
• LOG S: -5.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3