N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 601606
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: c1(cn(nc1)C(C)C)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C12H20N4O2/c1-8(2)16-7-9(5-14-16)12(18)15-10-6-13-4-3-11(10)17/h5,7-8,10-11,13,17H,3-4,6H2,1-2H3,(H,15,18)/t10-,11-/m1/s1
• InChIKey: QOZSBQJTHMOWLM-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43036
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8113487
• LogD (pH = 7.4): -2.3048418
• Log P: -0.7977313
• Molar Refractivity: 79.3574 cm^3
• Polarizability: 26.079824 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: -0.62
• LOG S: -1.82
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3