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

• ChemBase编号: 502217
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)C)C)CC2)C1OCCC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCn2c(CC1)nnc2C1CCCO1
• InChI: InChI=1S/C19H26N4O/c1-14-5-6-16(15(2)12-14)13-22-8-7-18-20-21-19(23(18)10-9-22)17-4-3-11-24-17/h5-6,12,17H,3-4,7-11,13H2,1-2H3
• InChIKey: PWBWOEXLPBGLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2,4-dimethylphenyl)methyl]-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,4-dimethylbenzyl)-3-(tetrahydro-2-furanyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07689125
• LogD (pH = 7.4): 1.8377153
• Log P: 2.5160642
• 摩尔折射率: 97.6012 cm^3
• 极化性: 36.55557 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3