N-[1-(4-chlorophenyl)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 578810
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H18ClN3O2/c21-14-8-6-13(7-9-14)20(10-3-11-20)22-19(26)17-12-16(23-24-17)15-4-1-2-5-18(15)25/h1-2,4-9,12,25H,3,10-11H2,(H,22,26)(H,23,24)
• InChIKey: WJEPWJHLIKTMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)cyclobutyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(4-chlorophenyl)cyclobutyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.811535
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.163459
• LogD (pH = 7.4): 4.147321
• Log P: 4.163677
• Molar Refractivity: 101.4623 cm^3
• Polarizability: 39.619713 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.44
• LOG S: -3.39
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4