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

• ChemBase ID: 484803
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN5O/c1-4-25-13(3)16(12(2)24-25)9-10-21-19(26)18-11-17(22-23-18)14-5-7-15(20)8-6-14/h5-8,11H,4,9-10H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: KEYRZPGRPDMOII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.433065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5738528
• LogD (pH = 7.4): 2.5723214
• Log P: 2.5762587
• Molar Refractivity: 111.3394 cm^3
• Polarizability: 37.787895 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.23
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6