N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 499570
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1nocc1
• InChI: InChI=1S/C19H21N5O2/c25-19(15-4-2-1-3-5-15)21-18-6-10-20-24(18)17-7-11-23(12-8-17)14-16-9-13-26-22-16/h1-6,9-10,13,17H,7-8,11-12,14H2,(H,21,25)
• InChIKey: ITKPRHWBGLAGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: N-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: N-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33935502
• LogD (pH = 7.4): 1.6534199
• Log P: 1.7795782
• Molar Refractivity: 110.7317 cm^3
• Polarizability: 37.097504 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -3.77
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5