N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 585107
• 分子式: C17H17ClN4O3S3
• 平均质量: 456.98988
• 单一同位素质量: 456.0151311
• SMILES: S(=O)(=O)(c1sccc1)NCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=C)Cl)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H17ClN4O3S3/c1-12(18)11-27-17-21-20-15(10-19-28(23,24)16-4-3-9-26-16)22(17)13-5-7-14(25-2)8-6-13/h3-9,19H,1,10-11H2,2H3
• InChIKey: KAJBBAMVASPZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.775635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.212649
• LogD (pH = 7.4): 3.197034
• Log P: 3.2128663
• 摩尔折射率: 124.26 cm^3
• 极化性: 44.70249 Å^3
• 极化表面积: 86.11 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: 7
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.1
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7