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

• ChemBase ID: 326235
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N[C@@H]1CNCC[C@H]1O
• InChI: InChI=1S/C16H20N4O3/c1-23-11-4-2-3-10(7-11)12-8-13(20-19-12)16(22)18-14-9-17-6-5-15(14)21/h2-4,7-8,14-15,17,21H,5-6,9H2,1H3,(H,18,22)(H,19,20)/t14-,15-/m1/s1
• InChIKey: FGOPZFZTHXYKSO-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.485232
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.9119503
• LogD (pH = 7.4): -1.4085068
• Log P: -0.30553478
• Molar Refractivity: 86.0789 cm^3
• Polarizability: 34.06885 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.62
• LOG S: -2.29
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 4