N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 487188
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c12n(nc(c1)C(=O)NCCn1[nH]c(=O)ccc1=O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C15H16N6O3/c1-9-7-10(2)21-12(17-9)8-11(18-21)15(24)16-5-6-20-14(23)4-3-13(22)19-20/h3-4,7-8H,5-6H2,1-2H3,(H,16,24)(H,19,22)
• InChIKey: BXIPLLAGOGIKPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7177594
• LogD (pH = 7.4): -0.71903634
• Log P: -0.7177387
• 摩尔折射率: 96.697 cm^3
• 极化性: 31.380756 Å^3
• 极化表面积: 108.7 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: 2
• Log P: -1.18
• LOG S: -1.9
• 极化表面积: 114.15 Å^2
• 可自由旋转的化学键: 4