1-propyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazole

• ChemBase编号: 848208
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(ncnn1CCC)c1ccc(C(N2CCCC2)C)cc1
• Canonical SMILES: CCCn1ncnc1c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C17H24N4/c1-3-10-21-17(18-13-19-21)16-8-6-15(7-9-16)14(2)20-11-4-5-12-20/h6-9,13-14H,3-5,10-12H2,1-2H3
• InChIKey: HMIMTLGUXXOSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-propyl-5-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,2,4-triazole
• 别名: 1-propyl-5-[4-(1-pyrrolidin-1-ylethyl)phenyl]-1H-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): -0.049239393
• LogD (pH = 7.4): 1.0507878
• Log P: 3.382456
• 摩尔折射率: 109.0122 cm^3
• 极化性: 33.835903 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.96
• LOG S: -2.79
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5