methyl 5-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 399257
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(nn2c(c1)CN(C(=O)C(NC(=O)c1sccc1)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H20N4O4S/c1-17(2,18-14(22)13-5-4-8-26-13)16(24)20-6-7-21-11(10-20)9-12(19-21)15(23)25-3/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,22)
• InChIKey: BOTDQUQPSNSKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-methyl-2-(thiophen-2-ylformamido)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{2-methyl-2-[(2-thienylcarbonyl)amino]propanoyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1705029
• LogD (pH = 7.4): 1.1705031
• Log P: 1.1705031
• 摩尔折射率: 106.9082 cm^3
• 极化性: 36.176537 Å^3
• 极化表面积: 93.53 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: 1.09
• LOG S: -2.87
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5