5-{2-[(4-ethylcyclohexyl)formamido]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 700545
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(nn2c(c1)CN(C(=O)CNC(=O)C1CCC(CC1)CC)CC2)C(=O)O
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-2-12-3-5-13(6-4-12)17(24)19-10-16(23)21-7-8-22-14(11-21)9-15(20-22)18(25)26/h9,12-13H,2-8,10-11H2,1H3,(H,19,24)(H,25,26)
• InChIKey: XSWAODJMSQEWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4-ethylcyclohexyl)formamido]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-{2-[(4-ethylcyclohexyl)formamido]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-({[(4-ethylcyclohexyl)carbonyl]amino}acetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1650743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2096167
• LogD (pH = 7.4): -2.3503969
• Log P: 1.1011131
• 摩尔折射率: 105.7233 cm^3
• 极化性: 36.30538 Å^3
• 极化表面积: 104.53 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: 2
• Log P: 1.84
• LOG S: -3.42
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5