3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[1-(ethanesulfonyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 547441
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(nc(nn1c1cc(c(cc1)C)C)C1CC1)C(S(=O)(=O)CC)C
• Canonical SMILES: CCS(=O)(=O)C(c1nc(nn1c1ccc(c(c1)C)C)C1CC1)C
• InChI: InChI=1S/C17H23N3O2S/c1-5-23(21,22)13(4)17-18-16(14-7-8-14)19-20(17)15-9-6-11(2)12(3)10-15/h6,9-10,13-14H,5,7-8H2,1-4H3
• InChIKey: MMIFLZQRMNKKCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[1-(ethanesulfonyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[1-(ethanesulfonyl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[1-(ethylsulfonyl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 17.217283
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6370962
• LogD (pH = 7.4): 3.637104
• Log P: 3.637104
• 摩尔折射率: 93.0249 cm^3
• 极化性: 36.300632 Å^3
• 极化表面积: 64.85 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: 2.33
• LOG S: -3.62
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 5