4-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 553292
• Molecular Formular: C11H14ClF3N4O2
• Molecular Mass: 326.7026696
• Monoisotopic Mass: 326.07573805
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C11H14ClF3N4O2/c1-19-8(7(12)9(18-19)11(13,14)15)10(21)17-5-2-3-16-4-6(5)20/h5-6,16,20H,2-4H2,1H3,(H,17,21)/t5-,6-/m1/s1
• InChIKey: KIHJEABPIGQZDX-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073416
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9406192
• LogD (pH = 7.4): -1.7711536
• Log P: 0.21663035
• Molar Refractivity: 80.474 cm^3
• Polarizability: 25.830502 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.17
• LOG S: -2.75
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3