N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 732209
• Molecular Formular: C20H15ClN4O2
• Molecular Mass: 378.8117
• Monoisotopic Mass: 378.08835342
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H15ClN4O2/c21-14-7-5-12(6-8-14)19-13(11-23-25-19)10-22-20(27)16-9-18(26)24-17-4-2-1-3-15(16)17/h1-9,11H,10H2,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: BNCILDUXXKQMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3
• Log P: 2.57
• LOG S: -4.16

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.303161
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1706269
• LogD (pH = 7.4): 3.1707385
• Log P: 3.1707404
• Molar Refractivity: 105.8663 cm^3
• Polarizability: 40.244255 Å^3
• Polar Surface Area: 86.88 Å^2