5-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 701009
• 分子式: C14H20N4O5
• 平均质量: 324.3324
• 单一同位素质量: 324.14336976
• SMILES: c1(nn2c(c1)CN(C(=O)N[C@H](C(=O)OC)C(C)C)CC2)C(=O)O
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C14H20N4O5/c1-8(2)11(13(21)23-3)15-14(22)17-4-5-18-9(7-17)6-10(16-18)12(19)20/h6,8,11H,4-5,7H2,1-3H3,(H,15,22)(H,19,20)/t11-/m0/s1
• InChIKey: ZESRMXBZTYYUBX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-({[(1S)-1-(methoxycarbonyl)-2-methylpropyl]amino}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9791597
• LogD (pH = 7.4): -3.1199355
• Log P: 0.33157375
• 摩尔折射率: 90.4846 cm^3
• 极化性: 30.461908 Å^3
• 极化表面积: 113.76 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: 1.29
• LOG S: -2.67
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5