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

• ChemBase编号: 638038
• 分子式: C19H18ClFN4O3S2
• 平均质量: 468.9526232
• 单一同位素质量: 468.04928836
• SMILES: S(=O)(=O)(c1c(F)cccc1)NCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=C)Cl)CNS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C19H18ClFN4O3S2/c1-13(20)12-29-19-24-23-18(25(19)14-7-9-15(28-2)10-8-14)11-22-30(26,27)17-6-4-3-5-16(17)21/h3-10,22H,1,11-12H2,2H3
• InChIKey: DSAUIVRDZURPRH-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)-2-fluorobenzene-1-sulfonamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-2-fluorobenzenesulfonamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.6758585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4088604
• LogD (pH = 7.4): 3.389325
• Log P: 3.4091303
• 摩尔折射率: 128.2107 cm^3
• 极化性: 45.681316 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: 3.56
• LOG S: -5.35
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7