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

• ChemBase编号: 580646
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: n12c(nnc1CCN(Cc1c(C)cccc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C23H26FN5O/c1-17-5-2-3-7-19(17)16-28-10-9-21-26-27-22(29(21)12-11-28)15-25-23(30)14-18-6-4-8-20(24)13-18/h2-8,13H,9-12,14-16H2,1H3,(H,25,30)
• InChIKey: BFDQJROWDTXANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-({7-[(2-methylphenyl)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-[(2-methylphenyl)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-(2-methylbenzyl)-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: 12.634446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1203835
• LogD (pH = 7.4): 1.6513268
• Log P: 2.430769
• 摩尔折射率: 116.5621 cm^3
• 极化性: 43.44627 Å^3
• 极化表面积: 63.05 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: 1.76
• LOG S: -4.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6