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

• ChemBase ID: 478092
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cccnc1n1cncn1)C)C
• InChI: InChI=1S/C17H21N7O/c1-12(2)7-14-8-15(23(3)22-14)17(25)20-9-13-5-4-6-19-16(13)24-11-18-10-21-24/h4-6,8,10-12H,7,9H2,1-3H3,(H,20,25)
• InChIKey: WIOFCYLGTBFLES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.320512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4592979
• LogD (pH = 7.4): 1.459472
• Log P: 1.4594742
• Molar Refractivity: 107.487 cm^3
• Polarizability: 35.112804 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -2.87
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6