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

• ChemBase编号: 434618
• 分子式: C29H31N5O
• 平均质量: 465.58934
• 单一同位素质量: 465.25286064
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)c1ccccc1)CC2)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O/c35-29(20-23-10-4-1-5-11-23)30-21-28-32-31-27-16-17-33(18-19-34(27)28)22-26(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26H,16-22H2,(H,30,35)
• InChIKey: DCFZZQSMYYOBLX-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}-2-phenylacetamide
• 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}-2-phenylacetamide
• 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}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.27777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26279965
• LogD (pH = 7.4): 1.7366393
• Log P: 3.5620837
• 摩尔折射率: 140.6261 cm^3
• 极化性: 53.405872 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8