5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 779765
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(nn(c1CCS(=O)(=O)c1ccccc1)CCc1[nH]cnc1)C1CC1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCc1nc(nn1CCc1cnc[nH]1)C1CC1
• InChI: InChI=1S/C18H21N5O2S/c24-26(25,16-4-2-1-3-5-16)11-9-17-21-18(14-6-7-14)22-23(17)10-8-15-12-19-13-20-15/h1-5,12-14H,6-11H2,(H,19,20)
• InChIKey: DFZZUHPGJJTGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(3H-imidazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.4333515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7396149
• LogD (pH = 7.4): 1.2650266
• Log P: 1.4427253
• 摩尔折射率: 111.029 cm^3
• 极化性: 38.343346 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.44
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8