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

• ChemBase ID: 845113
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-7-8-20(27-15)18-13-19(24-23-18)21(26)22-10-12-25-11-9-17(14-25)16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GPAQPJTVHHWRPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.903702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22330497
• LogD (pH = 7.4): 1.5182344
• Log P: 1.9172314
• Molar Refractivity: 106.0295 cm^3
• Polarizability: 40.93488 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: 1.76
• LOG S: -3.36
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6