N-(butan-2-yl)-5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 707582
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C16H20ClN3O3/c1-4-10(2)18-16(21)14-7-11(19-20-14)9-23-15-6-5-12(22-3)8-13(15)17/h5-8,10H,4,9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: UWRXBNZLNQGRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.110361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.966573
• LogD (pH = 7.4): 2.9585054
• Log P: 2.9666781
• Molar Refractivity: 89.2612 cm^3
• Polarizability: 33.9133 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -5.04
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5