4-(3-methylphenyl)-3-[1-(pyrrolidin-1-yl)ethyl]-4H-1,2,4-triazole

• ChemBase编号: 522922
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(n(c2cc(ccc2)C)cnn1)C(N1CCCC1)C
• Canonical SMILES: Cc1cccc(c1)n1cnnc1C(N1CCCC1)C
• InChI: InChI=1S/C15H20N4/c1-12-6-5-7-14(10-12)19-11-16-17-15(19)13(2)18-8-3-4-9-18/h5-7,10-11,13H,3-4,8-9H2,1-2H3
• InChIKey: XJEPTUIODLAFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenyl)-3-[1-(pyrrolidin-1-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(3-methylphenyl)-3-[1-(pyrrolidin-1-yl)ethyl]-1,2,4-triazole
• 别名: 4-(3-methylphenyl)-3-(1-pyrrolidin-1-ylethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22801594
• LogD (pH = 7.4): 1.8890146
• Log P: 2.2785048
• 摩尔折射率: 89.1684 cm^3
• 极化性: 30.16282 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.68
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3