ethyl 5-(3-methyl-4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 604439
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c12c(nn(c1CCN(C(=O)c1nn(c(=O)c3c1cccc3)C)C2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nn(C)c(=O)c2c1cccc2)CCC(C)C
• InChI: InChI=1S/C24H29N5O4/c1-5-33-24(32)21-18-14-28(12-11-19(18)29(26-21)13-10-15(2)3)23(31)20-16-8-6-7-9-17(16)22(30)27(4)25-20/h6-9,15H,5,10-14H2,1-4H3
• InChIKey: GLDRGRAWMHLZPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3-methyl-4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(3-methyl-4-oxophthalazine-1-carbonyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-5-[(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6992884
• LogD (pH = 7.4): 2.6992886
• Log P: 2.6992886
• 摩尔折射率: 135.9411 cm^3
• 极化性: 46.517387 Å^3
• 极化表面积: 97.1 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: 7
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.89
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 4