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

• ChemBase编号: 453180
• 分子式: C20H18ClFN4O2S
• 平均质量: 432.8989232
• 单一同位素质量: 432.08230274
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)F)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc(cc2)F)nnc1SCC(=C)Cl
• InChI: InChI=1S/C20H18ClFN4O2S/c1-13(21)12-29-20-25-24-18(26(20)16-7-9-17(28-2)10-8-16)11-23-19(27)14-3-5-15(22)6-4-14/h3-10H,1,11-12H2,2H3,(H,23,27)
• InChIKey: QTRYZZUPSHXDNU-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)-4-fluorobenzamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-4-fluorobenzamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.562276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6537259
• LogD (pH = 7.4): 3.6537397
• Log P: 3.65374
• 摩尔折射率: 125.1312 cm^3
• 极化性: 43.19602 Å^3
• 极化表面积: 69.04 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: 3.6
• LOG S: -6.84
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7