N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 562650
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C15H17N5O2S/c1-10-3-4-13(22-10)11-9-12(19-18-11)14(21)16-6-8-23-15-17-5-7-20(15)2/h3-5,7,9H,6,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: LTVBENNDRCEZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.346428
• LogD (pH = 7.4): 1.5005493
• Log P: 1.5243396
• Molar Refractivity: 90.2787 cm^3
• Polarizability: 34.500427 Å^3
• Polar Surface Area: 88.74 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: 1.27
• LOG S: -2.7
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6