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

• ChemBase编号: 499925
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n12c(nnc1)CCN(Cc1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C15H20N4/c1-2-13-3-5-14(6-4-13)11-18-8-7-15-17-16-12-19(15)10-9-18/h3-6,12H,2,7-11H2,1H3
• InChIKey: IDTBRQGXHWMTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-ethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(4-ethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-ethylbenzyl)-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): -0.76670367
• LogD (pH = 7.4): 1.0079734
• Log P: 1.8805144
• 摩尔折射率: 78.9806 cm^3
• 极化性: 29.309776 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.48
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2