N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 406187
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cnccc1)Cc1ccc(OCC2COCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCOC1
• InChI: InChI=1S/C28H28N4O3/c33-28(25-6-8-26(9-7-25)32-15-2-14-30-32)31(19-23-3-1-13-29-17-23)18-22-4-10-27(11-5-22)35-21-24-12-16-34-20-24/h1-11,13-15,17,24H,12,16,18-21H2
• InChIKey: GWDCTZWZONCPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-{[4-(oxolan-3-ylmethoxy)phenyl]methyl}-4-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)-N-[4-(tetrahydro-3-furanylmethoxy)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3771255
• LogD (pH = 7.4): 3.448424
• Log P: 3.4494343
• Molar Refractivity: 135.4167 cm^3
• Polarizability: 52.053024 Å^3
• Polar Surface Area: 69.48 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 0
• Log P: 2.71
• LOG S: -5.42
• Polar Surface Area: 69.48 Å^2