4-chloro-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 353492
• Molecular Formular: C19H17ClN4O3
• Molecular Mass: 384.81628
• Monoisotopic Mass: 384.0989181
• SMILES: c1(c(cn(n1)C)Cl)C(=O)Nc1cc(C(=O)Nc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)NC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C19H17ClN4O3/c1-24-11-16(20)17(23-24)19(26)22-13-6-3-5-12(9-13)18(25)21-14-7-4-8-15(10-14)27-2/h3-11H,1-2H3,(H,21,25)(H,22,26)
• InChIKey: UYVQJSOAKPGXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 4-chloro-N-{3-[(3-methoxyphenyl)carbamoyl]phenyl}-1-methylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-(3-{[(3-methoxyphenyl)amino]carbonyl}phenyl)-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.705455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4170966
• LogD (pH = 7.4): 3.4168952
• Log P: 3.4170992
• Molar Refractivity: 116.9244 cm^3
• Polarizability: 38.59641 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.63
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5