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

• ChemBase ID: 461914
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-8-9-19(26-14)16-13-17(23-22-16)20(25)21-10-12-24-11-4-6-15-5-2-3-7-18(15)24/h2-3,5,7-9,13H,4,6,10-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: YMELDPUMABSGAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9117966
• LogD (pH = 7.4): 2.9373085
• Log P: 2.9588528
• Molar Refractivity: 102.331 cm^3
• Polarizability: 38.70292 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.59
• LOG S: -3.97
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5