methyl 5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 613919
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3n(nc(c3)C(=O)OC)CC1)C(C)C)ncn2
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H19N7O3/c1-10(2)14-7-12(20-17-18-9-19-24(14)17)15(25)22-4-5-23-11(8-22)6-13(21-23)16(26)27-3/h6-7,9-10H,4-5,8H2,1-3H3
• InChIKey: DEGCCRNDWDMHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(7-isopropyl[1,2,4]triazolo[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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0735878
• LogD (pH = 7.4): 1.0735885
• Log P: 1.0735885
• 摩尔折射率: 119.3278 cm^3
• 极化性: 35.567883 Å^3
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.73
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 4