1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 462910
• 分子式: C27H28N6O3
• 平均质量: 484.54962
• 单一同位素质量: 484.22228879
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C(c1n[nH]c(=O)c3c1cccc3)C)C2)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C27H28N6O3/c1-17(23-19-11-7-8-12-20(19)25(34)29-28-23)26(35)32-14-13-22-21(16-32)24(27(36)31(2)3)30-33(22)15-18-9-5-4-6-10-18/h4-12,17H,13-16H2,1-3H3,(H,29,34)
• InChIKey: QSUXPEMHXFIWIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.043307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.202494
• LogD (pH = 7.4): 2.202408
• Log P: 2.2024956
• 摩尔折射率: 148.4564 cm^3
• 极化性: 50.812225 Å^3
• 极化表面积: 99.9 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: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.66
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 5