4-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 611193
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C14H17N5O3/c20-12-6-10(14(22)18-17-12)7-13(21)19-5-1-2-9(8-19)11-3-4-15-16-11/h3-4,6,9H,1-2,5,7-8H2,(H,15,16)(H,17,20)(H,18,22)
• InChIKey: CRHRNMZJYVNUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-oxo-2-[3-(1H-pyrazol-3-yl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.05978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1926079
• LogD (pH = 7.4): -1.1933522
• Log P: -1.1925099
• 摩尔折射率: 78.8116 cm^3
• 极化性: 29.423931 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.64
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3