6-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-hydroxy-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 397088
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(nn(c(=O)cc1O)c1ccccc1)C(=O)N1Cc2n(nc(c2)CN(C)C)CC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)c1nn(c2ccccc2)c(=O)cc1O)C
• InChI: InChI=1S/C20H22N6O3/c1-23(2)12-14-10-16-13-24(8-9-25(16)21-14)20(29)19-17(27)11-18(28)26(22-19)15-6-4-3-5-7-15/h3-7,10-11,27H,8-9,12-13H2,1-2H3
• InChIKey: FNSHKMDTGMJDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(dimethylamino)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-hydroxy-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-[(dimethylamino)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-hydroxy-2-phenylpyridazin-3-one
• 别名: 6-{[2-[(dimethylamino)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-5-hydroxy-2-phenyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 5.2184014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2073803
• LogD (pH = 7.4): -1.4368236
• Log P: -1.1126691
• 摩尔折射率: 119.9346 cm^3
• 极化性: 40.58606 Å^3
• 极化表面积: 94.27 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: 6
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.51
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4