3-{[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 314413
• 分子式: C16H18ClN3O2S
• 平均质量: 351.85102
• 单一同位素质量: 351.08082551
• SMILES: n1n(c(nc1C(C)C)CC1C=CS(=O)(=O)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1CC1C=CS(=O)(=O)C1)C(C)C
• InChI: InChI=1S/C16H18ClN3O2S/c1-11(2)16-18-15(9-12-7-8-23(21,22)10-12)20(19-16)14-5-3-13(17)4-6-14/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: DPMVDNSHWKDSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[2-(4-chlorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-(4-chlorophenyl)-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-isopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.43672
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.068896
• LogD (pH = 7.4): 3.06892
• Log P: 3.0689201
• 摩尔折射率: 92.6879 cm^3
• 极化性: 36.248585 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.58
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4