N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 621542
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H22N4O2/c26-21(20-13-19(23-24-20)16-7-2-1-3-8-16)25(15-18-10-6-12-27-18)14-17-9-4-5-11-22-17/h1-5,7-9,11,13,18H,6,10,12,14-15H2,(H,23,24)
• InChIKey: GALFWASBMDHCFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-5-phenyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-phenyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3680525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5176134
• LogD (pH = 7.4): 2.530598
• Log P: 2.5353606
• Molar Refractivity: 103.4471 cm^3
• Polarizability: 40.63382 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -2.99
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6