N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 423222
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1(C(C1)(C)C)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O/c1-5-9-16-12-17(23(4)22-16)18(24)21-14-20(13-19(20,2)3)15-10-7-6-8-11-15/h6-8,10-12H,5,9,13-14H2,1-4H3,(H,21,24)
• InChIKey: ZLLFZQCTONANHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5512536
• LogD (pH = 7.4): 3.551345
• Log P: 3.5513463
• Molar Refractivity: 108.0922 cm^3
• Polarizability: 37.09686 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.61
• LOG S: -4.66
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6