1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1H-1,2,3-triazole

• ChemBase编号: 358291
• 分子式: C20H24ClFN4O
• 平均质量: 390.8821632
• 单一同位素质量: 390.16226731
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C20H24ClFN4O/c21-18-10-17(22)7-6-16(18)12-26-13-19(23-24-26)20(27)25-9-8-15(11-25)14-4-2-1-3-5-14/h6-7,10,13-15H,1-5,8-9,11-12H2
• InChIKey: HJLHKCHARFVSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2,3-triazole
• 别名: 1-(2-chloro-4-fluorobenzyl)-4-[(3-cyclohexyl-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): 4.5476303
• LogD (pH = 7.4): 4.547631
• Log P: 4.547631
• 摩尔折射率: 114.615 cm^3
• 极化性: 39.010757 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.92
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4