N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 366194
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(COc1ccc(Cl)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)Cl)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H20ClN3O3/c1-11(2)20-9-12(7-19-20)16(22)18-8-14(21)10-23-15-5-3-13(17)4-6-15/h3-7,9,11,14,21H,8,10H2,1-2H3,(H,18,22)
• InChIKey: ZPILXGYFTKKEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8665524
• LogD (pH = 7.4): 1.8665639
• Log P: 1.8665645
• Molar Refractivity: 99.4234 cm^3
• Polarizability: 33.753464 Å^3
• Polar Surface Area: 76.38 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: 2.45
• LOG S: -3.76
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7