2-methoxyethyl 2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 727799
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)OCCOC)CCC2)C(=O)N1CCCC1
• Canonical SMILES: COCCOC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H24N4O4/c1-23-9-10-24-16(22)19-7-4-8-20-13(12-19)11-14(17-20)15(21)18-5-2-3-6-18/h11H,2-10,12H2,1H3
• InChIKey: ZEPXBDUEFQTUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: 2-methoxyethyl 2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03978783
• LogD (pH = 7.4): 0.03978873
• Log P: 0.03978874
• 摩尔折射率: 99.2571 cm^3
• 极化性: 33.314846 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.11
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5