4-methyl-2-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 754968
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-12(2)19-16-10-24(9-8-17(16)21-22-19)18(26)11-25-20(27)15-7-5-4-6-14(15)13(3)23-25/h4-7,12H,8-11H2,1-3H3,(H,21,22)
• InChIKey: YHQHLZLSJBOBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{2-oxo-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-[2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.377826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.311354
• LogD (pH = 7.4): 1.3118343
• Log P: 1.3118405
• 摩尔折射率: 103.9836 cm^3
• 极化性: 38.374027 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.83
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3