N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 705518
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)Nc1ccc(C(=O)Nc2c(cccc2C)C)cc1
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C)C
• InChI: InChI=1S/C22H24N4O2/c1-13(2)18-12-19(26-25-18)22(28)23-17-10-8-16(9-11-17)21(27)24-20-14(3)6-5-7-15(20)4/h5-13H,1-4H3,(H,23,28)(H,24,27)(H,25,26)
• InChIKey: ZBRIRFCNAIRJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{4-[(2,6-dimethylphenyl)carbamoyl]phenyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(4-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.442217
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.7828245
• LogD (pH = 7.4): 4.7791085
• Log P: 4.7829356
• Molar Refractivity: 114.5652 cm^3
• Polarizability: 41.333508 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.46
• LOG S: -4.9
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5