N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 623458
• Molecular Formular: C12H17F3N4O2
• Molecular Mass: 306.2841896
• Monoisotopic Mass: 306.13036046
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(CN1CCCC1)O
• Canonical SMILES: OC(CN1CCCC1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O2/c13-12(14,15)10-5-9(17-18-10)11(21)16-6-8(20)7-19-3-1-2-4-19/h5,8,20H,1-4,6-7H2,(H,16,21)(H,17,18)
• InChIKey: ZYVBIHMQXYZXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(pyrrolidin-1-yl)propyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.248933
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7945807
• LogD (pH = 7.4): -1.183341
• Log P: -0.5807444
• Molar Refractivity: 70.7223 cm^3
• Polarizability: 25.64224 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.95
• LOG S: -2.25
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6