3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-4H-1,2,4-triazole

• ChemBase编号: 685459
• 分子式: C16H28N4
• 平均质量: 276.42032
• 单一同位素质量: 276.23139692
• SMILES: n1nc([nH]c1C)CCCN1CC(CC1)C1CCCCC1
• Canonical SMILES: Cc1nnc([nH]1)CCCN1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C16H28N4/c1-13-17-16(19-18-13)8-5-10-20-11-9-15(12-20)14-6-3-2-4-7-14/h14-15H,2-12H2,1H3,(H,17,18,19)
• InChIKey: AYIVKRZNYLVQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[3-(3-cyclohexylpyrrolidin-1-yl)propyl]-5-methyl-4H-1,2,4-triazole
• 别名: 3-[3-(3-cyclohexyl-1-pyrrolidinyl)propyl]-5-methyl-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 11.551676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5334893
• LogD (pH = 7.4): -0.6320451
• Log P: 1.7818598
• 摩尔折射率: 84.1568 cm^3
• 极化性: 31.95894 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.93
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5