methyl 5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 618720
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(C(=O)C1)CC(C)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C18H26N4O4/c1-12(2)9-21-10-13(7-16(21)23)17(24)20-5-4-6-22-14(11-20)8-15(19-22)18(25)26-3/h8,12-13H,4-7,9-11H2,1-3H3
• InChIKey: PVSJUOJFKPWMJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]-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): 0.057527438
• LogD (pH = 7.4): 0.057527814
• Log P: 0.057527818
• 摩尔折射率: 106.5435 cm^3
• 极化性: 36.548058 Å^3
• 极化表面积: 84.74 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: 1.56
• LOG S: -3.17
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5