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

• ChemBase编号: 551249
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OC)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O2/c1-31-20-7-5-17(6-8-20)16-28-10-9-21-26-27-22(29(21)12-11-28)15-25-23(30)14-18-3-2-4-19(24)13-18/h2-8,13H,9-12,14-16H2,1H3,(H,25,30)
• InChIKey: XQUNBVZTNBWLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(4-methoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-({7-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: 2-(3-fluorophenyl)-N-{[7-(4-methoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.619347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7236402
• LogD (pH = 7.4): 1.0424776
• Log P: 1.7596763
• 摩尔折射率: 117.9841 cm^3
• 极化性: 44.214626 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.84
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6