methyl 5-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 626472
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)CCC1=NNC(=O)CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C15H19N5O4/c1-24-15(23)12-8-11-9-19(6-7-20(11)18-12)14(22)5-3-10-2-4-13(21)17-16-10/h8H,2-7,9H2,1H3,(H,17,21)
• InChIKey: FKPLLEBXUYVUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86691487
• LogD (pH = 7.4): -0.8669036
• Log P: -0.86689067
• 摩尔折射率: 94.9541 cm^3
• 极化性: 31.820599 Å^3
• 极化表面积: 105.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.6
• 极化表面积: 105.89 Å^2
• 可自由旋转的化学键: 5