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

• ChemBase编号: 852578
• 分子式: C27H24ClN5O2S
• 平均质量: 518.02976
• 单一同位素质量: 517.13392371
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCC(=C)Cl
• InChI: InChI=1S/C27H24ClN5O2S/c1-17(28)16-36-27-31-30-25(33(27)19-9-11-20(35-3)12-10-19)15-29-26(34)18-8-13-24-22(14-18)21-6-4-5-7-23(21)32(24)2/h4-14H,1,15-16H2,2-3H3,(H,29,34)
• InChIKey: CHDQXFZYNCXWBM-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)-9-methyl-9H-carbazole-3-carboxamide
• IUPAC传统名: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-9-methylcarbazole-3-carboxamide
• 别名: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.808767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8523397
• LogD (pH = 7.4): 4.8523536
• Log P: 4.852354
• 摩尔折射率: 157.2257 cm^3
• 极化性: 57.97442 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.31
• LOG S: -9.02
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7