N-methyl-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 558262
• Molecular Formular: C17H17N5O4
• Molecular Mass: 355.34798
• Monoisotopic Mass: 355.12805405
• SMILES: c12c(noc2CCN(C(=O)c2cc(n[nH]2)c2oc(cc2)C)C1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc2c1CN(CC2)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C17H17N5O4/c1-9-3-4-14(25-9)11-7-12(20-19-11)17(24)22-6-5-13-10(8-22)15(21-26-13)16(23)18-2/h3-4,7H,5-6,8H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: IPWCEZJJXHWZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.661145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06838678
• LogD (pH = 7.4): 0.046088308
• Log P: 0.068680376
• Molar Refractivity: 93.7547 cm^3
• Polarizability: 34.71241 Å^3
• Polar Surface Area: 117.26 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2
• Log P: -1.6
• LOG S: -1.74
• Polar Surface Area: 117.26 Å^2