3-cyclopentyl-5-(2-methanesulfonylethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 737807
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: n1n(c(nc1C1CCCC1)CCS(=O)(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCS(=O)(=O)C)C1CCCC1
• InChI: InChI=1S/C17H23N3O3S/c1-23-15-9-7-14(8-10-15)20-16(11-12-24(2,21)22)18-17(19-20)13-5-3-4-6-13/h7-10,13H,3-6,11-12H2,1-2H3
• InChIKey: UGNMRUNYXNAJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-(2-methanesulfonylethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-(2-methanesulfonylethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
• 别名: 3-cyclopentyl-1-(4-methoxyphenyl)-5-[2-(methylsulfonyl)ethyl]-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): 2.2563586
• LogD (pH = 7.4): 2.2563808
• Log P: 2.256381
• 摩尔折射率: 94.3136 cm^3
• 极化性: 37.141724 Å^3
• 极化表面积: 74.08 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: 2.37
• LOG S: -3.77
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 6