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

• ChemBase编号: 555821
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CCc1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C23H34N4/c1-19(2)8-7-9-20(3)18-26-15-14-23-25-24-22(27(23)17-16-26)13-12-21-10-5-4-6-11-21/h4-6,8,10-11,20H,7,9,12-18H2,1-3H3
• InChIKey: UTYZSUAFYIAPMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethylhept-5-en-1-yl)-3-(2-phenylethyl)-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-(2-phenylethyl)-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-(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): 1.3751018
• LogD (pH = 7.4): 3.0263298
• Log P: 4.5040417
• 摩尔折射率: 116.0362 cm^3
• 极化性: 43.756565 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -5.54
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8