4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase编号: 580950
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O/c26-21(24-13-12-19(15-24)18-9-5-2-6-10-18)20-16-25(23-22-20)14-11-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2
• InChIKey: NVWWZCJYWAPXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(2-phenylethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(3-cyclohexylpyrrolidine-1-carbonyl)-1-(2-phenylethyl)-1,2,3-triazole
• 别名: 4-[(3-cyclohexyl-1-pyrrolidinyl)carbonyl]-1-(2-phenylethyl)-1H-1,2,3-triazole

理论计算性质

Provided by Chembridge

• Log P: 3.67
• LOG S: -5.9
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 114.3488 cm^3
• 极化性: 39.17906 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0895452
• LogD (pH = 7.4): 4.0895452
• Log P: 4.0895452