3-methyl-7-[4-(2-methylpropyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 337478
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n12c(nnc1C)CCN(C(=O)c1ccc(cc1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCn2c(CC1)nnc2C)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)12-15-4-6-16(7-5-15)18(23)21-9-8-17-20-19-14(3)22(17)11-10-21/h4-7,13H,8-12H2,1-3H3
• InChIKey: PVZRGYSSNRLUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(2-methylpropyl)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-methyl-7-[4-(2-methylpropyl)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-isobutylbenzoyl)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0910876
• LogD (pH = 7.4): 2.091754
• Log P: 2.0917625
• 摩尔折射率: 92.9 cm^3
• 极化性: 34.37573 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -4.31