N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 590464
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-19(26-14)17-11-18(23-22-17)20(25)21-9-4-10-24-12-15-5-2-3-6-16(15)13-24/h2-3,5-8,11H,4,9-10,12-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: MEEZHMKGFMMTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.74825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1553989
• LogD (pH = 7.4): 1.554252
• Log P: 1.8301057
• Molar Refractivity: 101.9545 cm^3
• Polarizability: 39.162716 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -3.37
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6