5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 785817
• Molecular Formular: C16H17ClN6O3
• Molecular Mass: 376.79758
• Monoisotopic Mass: 376.10506611
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCn1nncc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCn1nncc1
• InChI: InChI=1S/C16H17ClN6O3/c1-25-12-2-3-15(13(17)9-12)26-10-11-8-14(21-20-11)16(24)18-4-6-23-7-5-19-22-23/h2-3,5,7-9H,4,6,10H2,1H3,(H,18,24)(H,20,21)
• InChIKey: VDDARWKLPXIMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[2-(1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(1H-1,2,3-triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112668
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5193658
• LogD (pH = 7.4): 1.5113479
• Log P: 1.519478
• Molar Refractivity: 106.9192 cm^3
• Polarizability: 35.840015 Å^3
• Polar Surface Area: 106.95 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: 0.45
• LOG S: -2.33
• Polar Surface Area: 106.95 Å^2
• Rotatable Bonds: 8