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

• ChemBase ID: 658548
• Molecular Formular: C16H17ClN6O3
• Molecular Mass: 376.79758
• Monoisotopic Mass: 376.10506611
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H17ClN6O3/c1-9-19-15(23-20-9)7-18-16(24)13-5-10(21-22-13)8-26-14-4-3-11(25-2)6-12(14)17/h3-6H,7-8H2,1-2H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: HZHFXMPFDFIVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.773164
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5222359
• LogD (pH = 7.4): 1.5051111
• Log P: 1.5227969
• Molar Refractivity: 96.9953 cm^3
• Polarizability: 35.759697 Å^3
• Polar Surface Area: 117.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.19
• LOG S: -3.42
• Polar Surface Area: 117.81 Å^2
• Rotatable Bonds: 7