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

• ChemBase ID: 700545
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4-ethylcyclohexyl)formamido]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-{2-[(4-ethylcyclohexyl)formamido]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-({[(4-ethylcyclohexyl)carbonyl]amino}acetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1650743
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2096167
• LogD (pH = 7.4): -2.3503969
• Log P: 1.1011131
• Molar Refractivity: 105.7233 cm^3
• Polarizability: 36.30538 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.42
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5