methyl 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 552024
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1)C
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H18N6O3/c1-10-6-15-18-13(7-11(2)23(15)19-10)16(24)21-4-5-22-12(9-21)8-14(20-22)17(25)26-3/h6-8H,4-5,9H2,1-3H3
• InChIKey: QULIFYFIRZFCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75769484
• LogD (pH = 7.4): 0.7578811
• Log P: 0.7578835
• 摩尔折射率: 115.0924 cm^3
• 极化性: 34.48753 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.87
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3