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

• ChemBase编号: 391779
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(c2ccccc2)cc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H29N5O/c34-28(19-22-7-3-1-4-8-22)29-20-27-31-30-26-15-16-32(17-18-33(26)27)21-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-14H,15-21H2,(H,29,34)
• InChIKey: QSBVARXUAXVPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-({7-[(4-phenylphenyl)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-phenyl-N-({7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)acetamide
• 别名: N-{[7-(4-biphenylylmethyl)-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: 13.327898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8846379
• LogD (pH = 7.4): 2.6554503
• Log P: 3.421871
• 摩尔折射率: 136.4407 cm^3
• 极化性: 53.02205 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: 3.06
• LOG S: -5.51
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7