3-[4-(2-chloro-6-methoxyphenyl)-1H-pyrazol-1-yl]propanamide

• ChemBase ID: 857822
• Molecular Formular: C13H14ClN3O2
• Molecular Mass: 279.72216
• Monoisotopic Mass: 279.07745438
• SMILES: c1(c2c(Cl)cccc2OC)cn(nc1)CCC(=O)N
• Canonical SMILES: COc1cccc(c1c1cnn(c1)CCC(=O)N)Cl
• InChI: InChI=1S/C13H14ClN3O2/c1-19-11-4-2-3-10(14)13(11)9-7-16-17(8-9)6-5-12(15)18/h2-4,7-8H,5-6H2,1H3,(H2,15,18)
• InChIKey: HFKMCGAUCKNELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chloro-6-methoxyphenyl)-1H-pyrazol-1-yl]propanamide
• IUPAC Traditional name: 3-[4-(2-chloro-6-methoxyphenyl)pyrazol-1-yl]propanamide
• Synonyms: 3-[4-(2-chloro-6-methoxyphenyl)-1H-pyrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4027114
• LogD (pH = 7.4): 1.4027575
• Log P: 1.4027581
• Molar Refractivity: 83.9718 cm^3
• Polarizability: 29.219542 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.4
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5