2-(4-phenylphenyl)-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase编号: 612756
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n12c(nnc1CCN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2)C(C)C
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2C(C)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17(2)23-25-24-21-12-13-26(14-15-27(21)23)22(28)16-18-8-10-20(11-9-18)19-6-4-3-5-7-19/h3-11,17H,12-16H2,1-2H3
• InChIKey: VBVKOSUNBUFQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylphenyl)-1-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 1-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-(4-phenylphenyl)ethanone
• 别名: 7-(4-biphenylylacetyl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2726529
• LogD (pH = 7.4): 3.273092
• Log P: 3.2730975
• 摩尔折射率: 112.4972 cm^3
• 极化性: 43.80381 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3