5-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 772059
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C17H20N4O5/c1-4-26-17(25)14-9(2)13(10(3)18-14)15(22)20-5-6-21-11(8-20)7-12(19-21)16(23)24/h7,18H,4-6,8H2,1-3H3,(H,23,24)
• InChIKey: KYEPHPOFUVHIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.165066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0220978
• LogD (pH = 7.4): -2.1629403
• Log P: 1.2886337
• 摩尔折射率: 104.8396 cm^3
• 极化性: 34.36432 Å^3
• 极化表面积: 117.52 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: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 117.52 Å^2
• 可自由旋转的化学键: 5