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

• ChemBase ID: 538572
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-9-14(10-2-4-11(17)5-3-10)20-21-15(9)16(23)19-12-6-7-18-8-13(12)22/h2-5,12-13,18,22H,6-8H2,1H3,(H,19,23)(H,20,21)/t12-,13-/m1/s1
• InChIKey: CYQQDGDWBATHAT-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.696523
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.7814931
• LogD (pH = 7.4): -0.6120185
• Log P: 1.2125301
• Molar Refractivity: 89.4617 cm^3
• Polarizability: 35.17631 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.47
• LOG S: -2.04
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3