N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 708585
• Molecular Formular: C9H12N6O2
• Molecular Mass: 236.23058
• Monoisotopic Mass: 236.10217365
• SMILES: c1(C(=O)NCc2n[nH]c(c2)COC)[nH]nnc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C9H12N6O2/c1-17-5-7-2-6(12-13-7)3-10-9(16)8-4-11-15-14-8/h2,4H,3,5H2,1H3,(H,10,16)(H,12,13)(H,11,14,15)
• InChIKey: LAPLUCSAELIRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1557336
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2876152
• LogD (pH = 7.4): -2.3165321
• Log P: -1.2032217
• Molar Refractivity: 61.1774 cm^3
• Polarizability: 21.86098 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.2
• LOG S: -1.21
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 5