N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 772574
• Molecular Formular: C15H18N6O3S
• Molecular Mass: 362.40682
• Monoisotopic Mass: 362.11610947
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(o1)CSc1nnc[nH]1)C
• InChI: InChI=1S/C15H18N6O3S/c1-21(6-10-5-11(7-23-2)19-18-10)14(22)13-4-3-12(24-13)8-25-15-16-9-17-20-15/h3-5,9H,6-8H2,1-2H3,(H,18,19)(H,16,17,20)
• InChIKey: LSPRQSQDRBYGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.833663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.14467
• LogD (pH = 7.4): -0.15837371
• Log P: -0.14427398
• Molar Refractivity: 96.6396 cm^3
• Polarizability: 35.04502 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.94
• LOG S: -2.35
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8