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

• ChemBase编号: 623704
• 分子式: C16H17N7O3S
• 平均质量: 387.41628
• 单一同位素质量: 387.11135844
• SMILES: c1(c(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(c(s1)C)C)n1nnnc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1c(sc(c1C)C)n1cnnn1
• InChI: InChI=1S/C16H17N7O3S/c1-9-10(2)27-15(23-8-17-19-20-23)13(9)14(24)21-4-5-22-11(7-21)6-12(18-22)16(25)26-3/h6,8H,4-5,7H2,1-3H3
• InChIKey: WGKPWESXXDLHMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4,5-dimethyl-2-(1H-1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[4,5-dimethyl-2-(1,2,3,4-tetrazol-1-yl)thiophene-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[4,5-dimethyl-2-(1H-tetrazol-1-yl)-3-thienyl]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): 1.5045191
• LogD (pH = 7.4): 1.5045193
• Log P: 1.5045193
• 摩尔折射率: 111.3057 cm^3
• 极化性: 35.86434 Å^3
• 极化表面积: 108.03 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: 1.48
• LOG S: -3.29
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 4