N,1-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 584172
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(C(=O)N([C@@H](c2c3c(ccc2)cccc3)C)C)n(nc(c1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(nn1C)C(C)C)[C@@H](c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H25N3O/c1-14(2)19-13-20(24(5)22-19)21(25)23(4)15(3)17-12-8-10-16-9-6-7-11-18(16)17/h6-15H,1-5H3/t15-/m1/s1
• InChIKey: CZIKZFSRVUEVEH-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-isopropyl-N,2-dimethyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: 3-isopropyl-N,1-dimethyl-N-[(1R)-1-(1-naphthyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.124443
• LogD (pH = 7.4): 4.1245155
• Log P: 4.1245165
• Molar Refractivity: 112.9852 cm^3
• Polarizability: 39.839638 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -4.11
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4