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

• ChemBase ID: 678155
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H16N8O/c1-24-7-3-5-15(24)13-8-14(23-22-13)17(26)20-9-12-4-2-6-19-16(12)25-11-18-10-21-25/h2-8,10-11H,9H2,1H3,(H,20,26)(H,22,23)
• InChIKey: JUKYLGRANJCLMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.372444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0287845
• LogD (pH = 7.4): 1.0244503
• Log P: 1.0289414
• Molar Refractivity: 98.2002 cm^3
• Polarizability: 36.45643 Å^3
• Polar Surface Area: 106.31 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: 1.71
• LOG S: -3.2
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 5