1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 451025
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(n(nc1C1CC1)CCCC)c1c(cc(cc1)OC)OC
• Canonical SMILES: CCCCn1nc(nc1c1ccc(cc1OC)OC)C1CC1
• InChI: InChI=1S/C17H23N3O2/c1-4-5-10-20-17(18-16(19-20)12-6-7-12)14-9-8-13(21-2)11-15(14)22-3/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: FVRABXXMQWPLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-1,2,4-triazole
• 别名: 1-butyl-3-cyclopropyl-5-(2,4-dimethoxyphenyl)-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): 3.8227293
• LogD (pH = 7.4): 3.8227596
• Log P: 3.82276
• 摩尔折射率: 108.0607 cm^3
• 极化性: 33.55838 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.11
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 7