7-(2,6-dimethylhept-5-en-1-yl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 756154
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)c1ccccc1
• Canonical SMILES: CC(CN1CCn2c(CC1)nnc2c1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C21H30N4/c1-17(2)8-7-9-18(3)16-24-13-12-20-22-23-21(25(20)15-14-24)19-10-5-4-6-11-19/h4-6,8,10-11,18H,7,9,12-16H2,1-3H3
• InChIKey: GZNUXWUPCHSEKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethylhept-5-en-1-yl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,6-dimethylhept-5-en-1-yl)-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,6-dimethyl-5-hepten-1-yl)-3-phenyl-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): 0.8574167
• LogD (pH = 7.4): 2.375099
• Log P: 4.1268387
• 摩尔折射率: 117.3742 cm^3
• 极化性: 40.91948 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.82
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6