N-[1-(3-chlorophenyl)cyclopropyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 493353
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1(CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C16H18ClN3O/c1-3-13-10(2)14(20-19-13)15(21)18-16(7-8-16)11-5-4-6-12(17)9-11/h4-6,9H,3,7-8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: ZFGGDUXGTFVCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-chlorophenyl)cyclopropyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3-chlorophenyl)cyclopropyl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(3-chlorophenyl)cyclopropyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76914
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3348098
• LogD (pH = 7.4): 3.334906
• Log P: 3.3349257
• Molar Refractivity: 84.3758 cm^3
• Polarizability: 31.606113 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.46
• LOG S: -3.52
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4