N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-ethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 676590
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(C(=O)NCC(COc2cc(c(cc2)Cl)C)O)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCC(COc1ccc(c(c1)C)Cl)O
• InChI: InChI=1S/C16H20ClN3O3/c1-3-15-13(8-19-20-15)16(22)18-7-11(21)9-23-12-4-5-14(17)10(2)6-12/h4-6,8,11,21H,3,7,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: WUMQHHFIDBOCLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-ethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-ethyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-ethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.658589
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.31467
• LogD (pH = 7.4): 2.3145933
• Log P: 2.314833
• Molar Refractivity: 89.2996 cm^3
• Polarizability: 33.680016 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.17
• LOG S: -4.37
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7