3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 456113
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H23N5O2/c1-14-9-5-8-12-20(14)28-16(3)19(13-24-28)15(2)25-22(29)21-17-10-6-7-11-18(17)23(30)27(4)26-21/h5-13,15H,1-4H3,(H,25,29)
• InChIKey: WFTIVPRPMMDABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-4-oxophthalazine-1-carboxamide
• 别名: 3-methyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.001965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3747935
• LogD (pH = 7.4): 3.374885
• Log P: 3.3748872
• 摩尔折射率: 116.9908 cm^3
• 极化性: 43.748104 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.87
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4