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

• ChemBase编号: 523486
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: n12c(nnc1)CCN(Cc1ccc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(cc1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C14H18N4/c1-12-2-4-13(5-3-12)10-17-7-6-14-16-15-11-18(14)9-8-17/h2-5,11H,6-10H2,1H3
• InChIKey: WXGSNJJUBBVUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(4-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(4-methylbenzyl)-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): -1.2128946
• LogD (pH = 7.4): 0.56177104
• Log P: 1.4359457
• 摩尔折射率: 74.3796 cm^3
• 极化性: 27.46686 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.09
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2