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

• ChemBase编号: 468190
• 分子式: C25H22FN5OS
• 平均质量: 459.5384832
• 单一同位素质量: 459.15290957
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSc1nnc(n1C)CNC(=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C25H22FN5OS/c1-30-21-6-4-3-5-19(21)20-13-17(9-12-22(20)30)24(32)27-14-23-28-29-25(31(23)2)33-15-16-7-10-18(26)11-8-16/h3-13H,14-15H2,1-2H3,(H,27,32)
• InChIKey: DCAWZGXEGIPSFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4071074
• LogD (pH = 7.4): 4.407136
• Log P: 4.4071364
• 摩尔折射率: 131.4617 cm^3
• 极化性: 50.912537 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -8.73
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6