N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)isoquinoline-5-carboxamide

• ChemBase ID: 483218
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c2c(cncc2)ccc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cccc2c1ccnc2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-3-20-15(2)21(26(25-20)17-9-5-4-6-10-17)24-22(27)19-11-7-8-16-14-23-13-12-18(16)19/h4-14H,3H2,1-2H3,(H,24,27)
• InChIKey: ISYYIYZMBLSXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)isoquinoline-5-carboxamide
• IUPAC Traditional name: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)isoquinoline-5-carboxamide
• Synonyms: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)isoquinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.681386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.343793
• LogD (pH = 7.4): 4.3571973
• Log P: 4.357372
• Molar Refractivity: 107.7594 cm^3
• Polarizability: 42.054745 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -4.74
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4