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

• ChemBase编号: 620160
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H19N5O2/c28-20(26-11-10-19-16(13-26)12-23-24-19)14-27-22(29)18-9-5-4-8-17(18)21(25-27)15-6-2-1-3-7-15/h1-9,12H,10-11,13-14H2,(H,23,24)
• InChIKey: LVDTVAIASVCJPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1771233
• LogD (pH = 7.4): 2.1771767
• Log P: 2.1771777
• 摩尔折射率: 109.7977 cm^3
• 极化性: 40.657005 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: 1.92
• LOG S: -3.65
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3