2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 506089
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(C(NC(=O)C2CCN(C(=O)C3CCC3)CC2)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H26N4O4/c1-10-14(11(2)21-20-10)15(18(25)26)19-16(23)12-6-8-22(9-7-12)17(24)13-4-3-5-13/h12-13,15H,3-9H2,1-2H3,(H,19,23)(H,20,21)(H,25,26)
• InChIKey: KYAJUFNZDAWWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclobutanecarbonylpiperidin-4-yl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [(1-cyclobutanecarbonylpiperidin-4-yl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: ({[1-(cyclobutylcarbonyl)-4-piperidinyl]carbonyl}amino)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.703943
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8286779
• LogD (pH = 7.4): -3.1992414
• Log P: -0.3895466
• Molar Refractivity: 95.2314 cm^3
• Polarizability: 36.16577 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.54
• LOG S: -2.3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 5