3-cyclopropyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 621766
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H15N5O2/c22-16(15-7-13(19-20-15)10-3-4-10)18-9-12-6-14(21-23-12)11-2-1-5-17-8-11/h1-2,5-8,10H,3-4,9H2,(H,18,22)(H,19,20)
• InChIKey: ZGZJMPTYKBQEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.709942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99120355
• LogD (pH = 7.4): 1.005059
• Log P: 1.0073366
• Molar Refractivity: 84.1281 cm^3
• Polarizability: 32.17624 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.6
• LOG S: -2.83
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5