N-{3-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]phenyl}-2-methoxybenzamide

• ChemBase ID: 627680
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)Nc1cc(NC(=O)c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C22H24N4O3/c1-14-15(2)25-26-19(14)11-12-21(27)23-16-7-6-8-17(13-16)24-22(28)18-9-4-5-10-20(18)29-3/h4-10,13H,11-12H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
• InChIKey: DLFGXAIQUWPNSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanamido]phenyl}-2-methoxybenzamide
• IUPAC Traditional name: N-{3-[3-(4,5-dimethyl-2H-pyrazol-3-yl)propanamido]phenyl}-2-methoxybenzamide
• Synonyms: N-(3-{[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]amino}phenyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.045675
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1358638
• LogD (pH = 7.4): 3.1371303
• Log P: 3.1371474
• Molar Refractivity: 115.5922 cm^3
• Polarizability: 42.1063 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -3.94
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7