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

• ChemBase编号: 515759
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(CC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C23H26FN5O/c24-20-8-6-18(7-9-20)16-23(30)25-12-10-21-26-27-22-11-13-28(14-15-29(21)22)17-19-4-2-1-3-5-19/h1-9H,10-17H2,(H,25,30)
• InChIKey: KSAGNDSBUFKSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.776108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4305731
• LogD (pH = 7.4): 1.3428755
• Log P: 2.1543603
• 摩尔折射率: 116.2203 cm^3
• 极化性: 43.523376 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: 1.0
• LOG S: -4.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7