methyl 4-oxo-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]butanoate

• ChemBase编号: 629365
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)CCC(=O)OC)CCC2)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O4/c1-25-16(23)6-5-15(22)20-9-4-10-21-13(12-20)11-14(18-21)17(24)19-7-2-3-8-19/h11H,2-10,12H2,1H3
• InChIKey: MBGODHYWLGUZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]butanoate
• IUPAC传统名: methyl 4-oxo-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]butanoate
• 别名: methyl 4-oxo-4-[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]butanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56177104
• LogD (pH = 7.4): -0.5617701
• Log P: -0.5617701
• 摩尔折射率: 102.2524 cm^3
• 极化性: 34.534473 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: -0.92
• LOG S: -2.27
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5