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

• ChemBase编号: 354597
• 分子式: C24H27F2N5O
• 平均质量: 439.5008864
• 单一同位素质量: 439.21836695
• SMILES: n12c(nnc1CCN(CC2)CCC(c1ccccc1)C)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: CC(c1ccccc1)CCN1CCn2c(CC1)nnc2CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C24H27F2N5O/c1-17(18-6-3-2-4-7-18)10-12-30-13-11-21-28-29-22(31(21)15-14-30)16-27-24(32)23-19(25)8-5-9-20(23)26/h2-9,17H,10-16H2,1H3,(H,27,32)
• InChIKey: QSJPUVCYZIWTPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{[7-(3-phenylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC传统名: 2,6-difluoro-N-{[7-(3-phenylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• 别名: 2,6-difluoro-N-{[7-(3-phenylbutyl)-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: 11.57042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07386199
• LogD (pH = 7.4): 1.7789209
• Log P: 3.1001332
• 摩尔折射率: 121.5905 cm^3
• 极化性: 44.772846 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7