ethyl 5-(3-methyl-4-oxo-3,4-dihydrophthalazine-1-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 743714
• 分子式: C22H23N5O4
• 平均质量: 421.44912
• 单一同位素质量: 421.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1nn(c(=O)c3c1cccc3)C)C2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1nn(C)c(=O)c2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C22H23N5O4/c1-4-11-27-17-10-12-26(13-16(17)19(24-27)22(30)31-5-2)21(29)18-14-8-6-7-9-15(14)20(28)25(3)23-18/h4,6-9H,1,5,10-13H2,2-3H3
• InChIKey: DYQYAMJDGGOGEM-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-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): 1.8196201
• LogD (pH = 7.4): 1.8196203
• Log P: 1.8196203
• 摩尔折射率: 126.6816 cm^3
• 极化性: 42.68089 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.36
• LOG S: -4.88
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 4