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

• ChemBase ID: 859829
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H20N6O2/c1-4-12-6-14(24-21-12)8-17-16(23)15-7-13(18-19-15)9-22-11(3)5-10(2)20-22/h5-7H,4,8-9H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: RPMCIGBYYQZURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.220014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97829056
• LogD (pH = 7.4): 0.922154
• Log P: 0.9817879
• Molar Refractivity: 101.6337 cm^3
• Polarizability: 32.755203 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -5.66
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5