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

• ChemBase编号: 389284
• 分子式: C28H28FN5O
• 平均质量: 469.5532232
• 单一同位素质量: 469.22778876
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)CNC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H28FN5O/c29-24-13-7-12-23(18-24)28(35)30-19-27-32-31-26-14-15-33(16-17-34(26)27)20-25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,18,25H,14-17,19-20H2,(H,30,35)
• InChIKey: OQFCNPRPHPVOPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42533875
• LogD (pH = 7.4): 1.8991832
• Log P: 3.72462
• 摩尔折射率: 136.7911 cm^3
• 极化性: 50.975212 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: 3.11
• LOG S: -6.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7