1-(2,4-dimethylphenyl)-5-[1-(pyrrolidin-1-yl)propyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 558095
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1c(cc(cc1)C)C)C(N1CCCC1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccc(cc1C)C)Cn1cncn1)N1CCCC1
• InChI: InChI=1S/C20H27N7/c1-4-17(25-9-5-6-10-25)20-23-19(12-26-14-21-13-22-26)24-27(20)18-8-7-15(2)11-16(18)3/h7-8,11,13-14,17H,4-6,9-10,12H2,1-3H3
• InChIKey: AAMNWTXWXXJZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-5-[1-(pyrrolidin-1-yl)propyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,4-dimethylphenyl)-5-[1-(pyrrolidin-1-yl)propyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,4-dimethylphenyl)-5-(1-pyrrolidin-1-ylpropyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5424674
• LogD (pH = 7.4): 3.2082887
• Log P: 3.5985575
• 摩尔折射率: 120.3056 cm^3
• 极化性: 41.015003 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.74
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6