4-chloro-N-[3-(cyclohexyloxy)propyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 719301
• Molecular Formular: C14H22ClN3O2
• Molecular Mass: 299.79638
• Monoisotopic Mass: 299.14005464
• SMILES: c1(n(ncc1Cl)C)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCCCOC1CCCCC1
• InChI: InChI=1S/C14H22ClN3O2/c1-18-13(12(15)10-17-18)14(19)16-8-5-9-20-11-6-3-2-4-7-11/h10-11H,2-9H2,1H3,(H,16,19)
• InChIKey: SWROERAWCBIZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[3-(cyclohexyloxy)propyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-[3-(cyclohexyloxy)propyl]-2-methylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[3-(cyclohexyloxy)propyl]-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.321727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8117207
• LogD (pH = 7.4): 1.8117223
• Log P: 1.8117228
• Molar Refractivity: 90.5419 cm^3
• Polarizability: 30.246471 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.6
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6