methyl 5-[2-(benzyloxy)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 793441
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(nn2c(c1)CN(CCC2)CCOCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)CCOCc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-23-18(22)17-12-16-13-20(8-5-9-21(16)19-17)10-11-24-14-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13-14H2,1H3
• InChIKey: HNCMMXODSWPKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(benzyloxy)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(benzyloxy)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(benzyloxy)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41916788
• LogD (pH = 7.4): 1.8437281
• Log P: 2.0177634
• 摩尔折射率: 103.5874 cm^3
• 极化性: 35.46269 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7