1-methyl-3-(2-methylpropyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 747382
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cnn2c1cccc2)C)C
• InChI: InChI=1S/C17H21N5O/c1-12(2)8-14-9-16(21(3)20-14)17(23)18-10-13-11-19-22-7-5-4-6-15(13)22/h4-7,9,11-12H,8,10H2,1-3H3,(H,18,23)
• InChIKey: GWVQSUZKGMDIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.213183
• LogD (pH = 7.4): 2.2133255
• Log P: 2.2133274
• Molar Refractivity: 111.7145 cm^3
• Polarizability: 34.07443 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.2
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 5