1-(4-methoxyphenyl)-5-[1-(pyrrolidin-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 531852
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ncn1)c1ccc(cc1)OC)C(N1CCCC1)CC
• Canonical SMILES: CCC(c1ncnn1c1ccc(cc1)OC)N1CCCC1
• InChI: InChI=1S/C16H22N4O/c1-3-15(19-10-4-5-11-19)16-17-12-18-20(16)13-6-8-14(21-2)9-7-13/h6-9,12,15H,3-5,10-11H2,1-2H3
• InChIKey: YNDOFWLYHAHGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-[1-(pyrrolidin-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-5-[1-(pyrrolidin-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-5-(1-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5942807
• LogD (pH = 7.4): 2.2842686
• Log P: 2.7265208
• 摩尔折射率: 84.4856 cm^3
• 极化性: 32.726967 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.89
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5