N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-9-methyl-9H-carbazole-3-carboxamide

• ChemBase编号: 600688
• 分子式: C28H26ClN5O2S
• 平均质量: 532.05634
• 单一同位素质量: 531.14957378
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C28H26ClN5O2S/c1-18(29)17-37-28-32-31-26(34(28)20-9-11-21(36-3)12-10-20)14-15-30-27(35)19-8-13-25-23(16-19)22-6-4-5-7-24(22)33(25)2/h4-13,16H,1,14-15,17H2,2-3H3,(H,30,35)
• InChIKey: NIBFITLTVZJRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}ethyl)-9-methyl-9H-carbazole-3-carboxamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}ethyl)-9-methylcarbazole-3-carboxamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]ethyl}-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.012119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0893407
• LogD (pH = 7.4): 5.0893664
• Log P: 5.0893664
• 摩尔折射率: 161.9251 cm^3
• 极化性: 59.820274 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.21
• LOG S: -9.28
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 8