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: 407015
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: n12c(nnc1)CCN(CC2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCn2c(CC1)nnc2)CCC=C(C)C
• InChI: InChI=1S/C15H26N4/c1-13(2)5-4-6-14(3)11-18-8-7-15-17-16-12-19(15)10-9-18/h5,12,14H,4,6-11H2,1-3H3
• InChIKey: KLIMHZJCOYNFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 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

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0473734
• LogD (pH = 7.4): 0.5888326
• Log P: 2.1020687
• 摩尔折射率: 82.2726 cm^3
• 极化性: 30.60473 Å^3
• 极化表面积: 33.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.01
• 极化表面积: 33.95 Å^2