N-{[7-(9-methyl-9H-carbazole-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 343797
• 分子式: C28H26N6O2
• 平均质量: 478.54504
• 单一同位素质量: 478.2117241
• SMILES: n12c(nnc1CCN(C(=O)c1cc3c(n(c4c3cccc4)C)cc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1
• InChI: InChI=1S/C28H26N6O2/c1-32-23-10-6-5-9-21(23)22-17-20(11-12-24(22)32)28(36)33-14-13-25-30-31-26(34(25)16-15-33)18-29-27(35)19-7-3-2-4-8-19/h2-12,17H,13-16,18H2,1H3,(H,29,35)
• InChIKey: RZXSOJLIWFMZRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(9-methyl-9H-carbazole-3-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: N-{[7-(9-methylcarbazole-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: N-({7-[(9-methyl-9H-carbazol-3-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4923358
• LogD (pH = 7.4): 2.492391
• Log P: 2.4923918
• 摩尔折射率: 139.8931 cm^3
• 极化性: 54.06834 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -7.61
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4