N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 766195
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-14-13-17(24-28-14)18-11-7-8-12-26(18)21(27)22-20-15(2)19(23-25(20)3)16-9-5-4-6-10-16/h4-6,9-10,13,18H,7-8,11-12H2,1-3H3,(H,22,27)
• InChIKey: NAKYQZNOTVMKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-dimethyl-5-phenylpyrazol-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.721457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8207228
• LogD (pH = 7.4): 3.820784
• Log P: 3.820785
• Molar Refractivity: 119.9226 cm^3
• Polarizability: 41.599667 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.35
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 3