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

• ChemBase编号: 743833
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C20H25ClN4O/c21-18-8-6-15(7-9-18)12-25-14-19(22-23-25)20(26)24-11-10-17(13-24)16-4-2-1-3-5-16/h6-9,14,16-17H,1-5,10-13H2
• InChIKey: YUVRMGQTNGPENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-(3-cyclohexylpyrrolidine-1-carbonyl)-1,2,3-triazole
• 别名: 1-(4-chlorobenzyl)-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): 4.4049287
• LogD (pH = 7.4): 4.4049287
• Log P: 4.4049287
• 摩尔折射率: 114.3986 cm^3
• 极化性: 39.289482 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: 4.06
• LOG S: -6.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4