7-(2,2-dimethylpropyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 461963
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC(C)(C)C)CC2
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CCc1ccccc1)(C)C
• InChI: InChI=1S/C19H28N4/c1-19(2,3)15-22-12-11-18-21-20-17(23(18)14-13-22)10-9-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
• InChIKey: RGTASIOVUYHFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,2-dimethylpropyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,2-dimethylpropyl)-3-(2-phenylethyl)-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): 0.2992079
• LogD (pH = 7.4): 2.0399919
• Log P: 3.2223284
• 摩尔折射率: 96.6317 cm^3
• 极化性: 36.611877 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.82
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5