3-(4-methoxyphenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 458535
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-28-18-10-8-16(9-11-18)19-15-20(25-24-19)22(27)23-12-14-26-13-4-6-17-5-2-3-7-21(17)26/h2-3,5,7-11,15H,4,6,12-14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: OGFHCATXWFMVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4945195
• LogD (pH = 7.4): 3.5370722
• Log P: 3.5413737
• Molar Refractivity: 111.2536 cm^3
• Polarizability: 42.582737 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -4.19
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6