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

• ChemBase编号: 356831
• 分子式: C23H20ClN5O2S
• 平均质量: 465.9552
• 单一同位素质量: 465.10262359
• SMILES: n1(c(nnc1CNC(=O)c1nc2c(cc1)cccc2)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc3c(n2)cccc3)nnc1SCC(=C)Cl
• InChI: InChI=1S/C23H20ClN5O2S/c1-15(24)14-32-23-28-27-21(29(23)17-8-10-18(31-2)11-9-17)13-25-22(30)20-12-7-16-5-3-4-6-19(16)26-20/h3-12H,1,13-14H2,2H3,(H,25,30)
• InChIKey: ZQYMPHPBGZQFPE-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)quinoline-2-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)quinoline-2-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.811072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0545244
• LogD (pH = 7.4): 4.0545425
• Log P: 4.054543
• 摩尔折射率: 138.4641 cm^3
• 极化性: 50.114826 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.24
• LOG S: -7.33
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7