3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 756393
• Molecular Formular: C18H17N7O2
• Molecular Mass: 363.37328
• Monoisotopic Mass: 363.14437282
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c1-25-9-3-5-15(25)13-10-14(23-22-13)18(26)20-8-6-16-21-17(24-27-16)12-4-2-7-19-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,20,26)(H,22,23)
• InChIKey: JSQKTZNIYKSAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3675733
• LogD (pH = 7.4): 1.3689288
• Log P: 1.3734262
• Molar Refractivity: 110.4045 cm^3
• Polarizability: 38.16493 Å^3
• Polar Surface Area: 114.52 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: 0.78
• LOG S: -2.52
• Polar Surface Area: 114.52 Å^2
• Rotatable Bonds: 6