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

• ChemBase编号: 454961
• 分子式: C27H28N6OS
• 平均质量: 484.61582
• 单一同位素质量: 484.20453055
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(n(c3c2cccc3)C)cc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C27H28N6OS/c1-18(2)16-33-25(30-31-27(33)35-17-19-10-12-28-13-11-19)15-29-26(34)20-8-9-24-22(14-20)21-6-4-5-7-23(21)32(24)3/h4-14,18H,15-17H2,1-3H3,(H,29,34)
• InChIKey: MWPKTRNLWMLSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}-9H-carbazole-3-carboxamide
• IUPAC传统名: 9-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}carbazole-3-carboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.179157
• LogD (pH = 7.4): 4.289406
• Log P: 4.291065
• 摩尔折射率: 142.8326 cm^3
• 极化性: 55.921894 Å^3
• 极化表面积: 77.63 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: 3.58
• LOG S: -7.95
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7