2-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 363444
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-15-10-21-24(12-15)13-16-6-8-23(9-7-16)19(26)14-25-20(27)18-5-3-2-4-17(18)11-22-25/h2-5,10-12,16H,6-9,13-14H2,1H3
• InChIKey: KVXPZYGPMCEIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-(2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-oxoethyl)phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.614974
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.543599
• LogD (pH = 7.4): 1.543721
• Log P: 1.5437225
• 摩尔折射率: 115.058 cm^3
• 极化性: 38.304962 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.09
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4