N-(2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 434244
• Molecular Formular: C14H14F3N5O2
• Molecular Mass: 341.2884696
• Monoisotopic Mass: 341.10995937
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H14F3N5O2/c1-22-10(7-11(21-22)14(15,16)17)13(24)20-6-5-19-12(23)9-3-2-4-18-8-9/h2-4,7-8H,5-6H2,1H3,(H,19,23)(H,20,24)
• InChIKey: DPGATJHZDPJDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.612828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3123854
• LogD (pH = 7.4): 0.31742206
• Log P: 0.31748697
• Molar Refractivity: 90.3229 cm^3
• Polarizability: 28.337208 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -3.13
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6