5-oxo-1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 496091
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c27-20-13-19(24-26(20)18-9-2-1-3-10-18)21(28)23-17-8-6-12-25(15-17)14-16-7-4-5-11-22-16/h1-5,7,9-11,13,17,24H,6,8,12,14-15H2,(H,23,28)
• InChIKey: XHWOECMTUUDQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-oxo-1-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 5-oxo-1-phenyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.061958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27978247
• LogD (pH = 7.4): -0.0528608
• Log P: -0.17766316
• Molar Refractivity: 117.5039 cm^3
• Polarizability: 40.80357 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.58
• LOG S: -1.15
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5