N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 786630
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c1-22-18(13-17(21-22)15-7-3-2-4-8-15)19(25)20-10-12-23-11-6-5-9-16(23)14-24/h2-4,7-8,13,16,24H,5-6,9-12,14H2,1H3,(H,20,25)
• InChIKey: PPLOSRSTJGYYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-methyl-5-phenylpyrazole-3-carboxamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.530692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74879634
• LogD (pH = 7.4): 1.0086459
• Log P: 1.6671748
• Molar Refractivity: 109.7018 cm^3
• Polarizability: 38.837322 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.62
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6