2-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 724869
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O3/c1-12-14-4-2-3-5-15(14)18(26)23(20-12)11-17(25)21-9-13-8-19-22(6-7-24)16(13)10-21/h2-5,8,24H,6-7,9-11H2,1H3
• InChIKey: BLFJVIQSQRAYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.147173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6894885
• LogD (pH = 7.4): -0.68943805
• Log P: -0.6894374
• 摩尔折射率: 106.8336 cm^3
• 极化性: 35.35443 Å^3
• 极化表面积: 91.03 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: -1.06
• LOG S: -2.18
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4