3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 599245
• Molecular Formular: C17H15F4N5O
• Molecular Mass: 381.3275128
• Monoisotopic Mass: 381.12127301
• SMILES: c1(nn(c(c1)C)CCNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)C(F)(F)F
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H15F4N5O/c1-10-7-14(17(19,20)21)25-26(10)6-5-22-16(27)13-9-23-24-15(13)11-3-2-4-12(18)8-11/h2-4,7-9H,5-6H2,1H3,(H,22,27)(H,23,24)
• InChIKey: UAGRZTVFJGUUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2203102
• LogD (pH = 7.4): 3.218147
• Log P: 3.2203648
• Molar Refractivity: 102.4449 cm^3
• Polarizability: 33.628643 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: 2.7
• LOG S: -4.29
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6