3-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 520571
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1([nH]nc(c1)C)C(=O)Nc1c(C(=O)NCc2ncccc2)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)Nc1ccccc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H17N5O2/c1-12-10-16(23-22-12)18(25)21-15-8-3-2-7-14(15)17(24)20-11-13-6-4-5-9-19-13/h2-10H,11H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: HEUWEVGQLDUYFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-{2-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-(2-{[(pyridin-2-ylmethyl)amino]carbonyl}phenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.566223
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7151672
• LogD (pH = 7.4): 1.730163
• Log P: 1.7332748
• Molar Refractivity: 95.6565 cm^3
• Polarizability: 34.896534 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -1.9
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5