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

• ChemBase编号: 440462
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)Cc1ccccc1
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)Cc1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C22H32N4/c1-18(2)8-7-9-19(3)17-25-13-12-21-23-24-22(26(21)15-14-25)16-20-10-5-4-6-11-20/h4-6,8,10-11,19H,7,9,12-17H2,1-3H3
• InChIKey: RWSVZVWMIKZUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-benzyl-7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-benzyl-7-(2,6-dimethyl-5-hepten-1-yl)-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): 0.9268678
• LogD (pH = 7.4): 2.5751872
• Log P: 4.059473
• 摩尔折射率: 111.4352 cm^3
• 极化性: 41.987217 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7