ethyl 5-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 565055
• 分子式: C25H31N5O4
• 平均质量: 465.54474
• 单一同位素质量: 465.2376045
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(c2c(c1=O)cccc2)C)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(C)c2c(c1=O)cccc2)CCC(C)C
• InChI: InChI=1S/C25H31N5O4/c1-5-34-25(33)23-20-14-28(12-11-21(20)29(27-23)13-10-16(2)3)22(31)15-30-24(32)19-9-7-6-8-18(19)17(4)26-30/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: SBKIVSXEMIAIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-5-[(4-methyl-1-oxo-2(1H)-phthalazinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.564162
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2176776
• LogD (pH = 7.4): 2.2176776
• Log P: 2.2176776
• 摩尔折射率: 140.2308 cm^3
• 极化性: 48.357433 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -6.42
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 5