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

• ChemBase编号: 416528
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCC2)nnn(c1)C1CCCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1nnn(c1)C1CCCCCC1
• InChI: InChI=1S/C20H25FN4O/c21-16-11-9-15(10-12-16)19-8-5-13-24(19)20(26)18-14-25(23-22-18)17-6-3-1-2-4-7-17/h9-12,14,17,19H,1-8,13H2
• InChIKey: ZXTHMQFZOIWGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-cycloheptyl-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1,2,3-triazole
• 别名: 1-cycloheptyl-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): 4.2806516
• LogD (pH = 7.4): 4.2806516
• Log P: 4.2806516
• 摩尔折射率: 109.4736 cm^3
• 极化性: 37.09153 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: 3.94
• LOG S: -5.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3