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

• ChemBase ID: 757601
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(CN1CCCC1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C21H24N4O2/c1-15-9-10-20(27-15)17-13-18(24-23-17)21(26)22-19(14-25-11-5-6-12-25)16-7-3-2-4-8-16/h2-4,7-10,13,19H,5-6,11-12,14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: GTTAHRGYAJBTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.88048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.10187242
• LogD (pH = 7.4): 1.8445721
• Log P: 2.2323682
• Molar Refractivity: 105.7457 cm^3
• Polarizability: 41.010433 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: 2.35
• LOG S: -3.86
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6