3-methyl-4-oxo-N-(1H-pyrazol-3-yl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 418767
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)Nc1n[nH]cc1
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)Nc1n[nH]cc1
• InChI: InChI=1S/C13H11N5O2/c1-18-13(20)9-5-3-2-4-8(9)11(17-18)12(19)15-10-6-7-14-16-10/h2-7H,1H3,(H2,14,15,16,19)
• InChIKey: XORXEDXTUSIFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-(1H-pyrazol-3-yl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-(1H-pyrazol-3-yl)phthalazine-1-carboxamide
• 别名: 3-methyl-4-oxo-N-1H-pyrazol-3-yl-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.06819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3512288
• LogD (pH = 7.4): 1.351159
• Log P: 1.3512478
• 摩尔折射率: 74.9661 cm^3
• 极化性: 26.324656 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.68
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 2