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

• ChemBase编号: 569984
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1c(c(n[nH]1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C16H21N5O3/c1-10-11(2)17-18-13(10)4-5-15(22)20-6-7-21-12(9-20)8-14(19-21)16(23)24-3/h8H,4-7,9H2,1-3H3,(H,17,18)
• InChIKey: XWUVSADLGRAFHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49789426
• LogD (pH = 7.4): 0.49916196
• Log P: 0.49917814
• 摩尔折射率: 100.0116 cm^3
• 极化性: 33.0989 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.64
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 5