N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 580602
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C18H19N3O3/c1-9(2)13-8-15(21-20-13)18(23)19-14-7-12-10(3)6-17(22)24-16(12)5-11(14)4/h5-9H,1-4H3,(H,19,23)(H,20,21)
• InChIKey: UHQBGVBGFJOSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(4,7-dimethyl-2-oxochromen-6-yl)-5-isopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.2871377
• Molar Refractivity: 93.7631 cm^3
• Polarizability: 34.18392 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.442089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.287027
• LogD (pH = 7.4): 3.2833095

供应商提供(Chembridge)

• Log P: 3.0
• LOG S: -4.13
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2