1-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 774850
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)nn(c1C)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-5-11-21(12-15-7-9-16(19)10-8-15)18(23)17-13(3)20-22(6-2)14(17)4/h5,7-10H,1,6,11-12H2,2-4H3
• InChIKey: SPRJUYQDZVPIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• Synonyms: N-allyl-1-ethyl-N-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9848084
• LogD (pH = 7.4): 2.985257
• Log P: 2.9852626
• Molar Refractivity: 102.3147 cm^3
• Polarizability: 33.4767 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -4.41
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6