methyl 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 653238
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C16H17N7O3/c1-9-6-10(2)23-13(18-19-16(23)17-9)14(24)21-4-5-22-11(8-21)7-12(20-22)15(25)26-3/h6-7H,4-5,8H2,1-3H3
• InChIKey: WDEBAFHQKYBRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.056552
• LogD (pH = 7.4): -1.0565513
• Log P: -1.0565513
• 摩尔折射率: 106.1738 cm^3
• 极化性: 33.688404 Å^3
• 极化表面积: 107.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.95
• 极化表面积: 107.51 Å^2