N-methyl-3-(5-methylfuran-2-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 694841
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C15H16N4O3/c1-9-4-5-14(22-9)12-8-13(17-16-12)15(20)19(3)10(2)11-6-7-21-18-11/h4-8,10H,1-3H3,(H,16,17)
• InChIKey: QEVFVZZBXKHQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(5-methylfuran-2-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-methyl-5-(5-methylfuran-2-yl)-N-[1-(1,2-oxazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(3-isoxazolyl)ethyl]-N-methyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.660573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5272676
• LogD (pH = 7.4): 1.5049403
• Log P: 1.5275617
• Molar Refractivity: 80.8258 cm^3
• Polarizability: 30.694092 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.0
• LOG S: -2.7
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4