N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 630889
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C13H22N4O2/c1-8(2)10-6-11(17(3)16-10)13(19)15-9-4-5-14-7-12(9)18/h6,8-9,12,14,18H,4-5,7H2,1-3H3,(H,15,19)/t9-,12-/m1/s1
• InChIKey: CSDSDDSZSIITJC-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4335477
• LogD (pH = 7.4): -2.2640116
• Log P: -0.27622083
• Molar Refractivity: 83.8604 cm^3
• Polarizability: 27.83664 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: -0.95
• LOG S: -1.64
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3