N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 612072
• Molecular Formular: C29H35N3O5
• Molecular Mass: 505.6053
• Monoisotopic Mass: 505.25767124
• SMILES: C(=O)(N(Cc1cc(c(c(c1)OC)OCC1OCCC1)OC)C1CCCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: COc1cc(CN(C(=O)c2ccc(cc2)n2cccn2)C2CCCC2)cc(c1OCC1CCCO1)OC
• InChI: InChI=1S/C29H35N3O5/c1-34-26-17-21(18-27(35-2)28(26)37-20-25-9-5-16-36-25)19-31(23-7-3-4-8-23)29(33)22-10-12-24(13-11-22)32-15-6-14-30-32/h6,10-15,17-18,23,25H,3-5,7-9,16,19-20H2,1-2H3
• InChIKey: OWZLHUYJMWQRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-N-{[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl}-4-(pyrazol-1-yl)benzamide
• Synonyms: N-cyclopentyl-N-[3,5-dimethoxy-4-(tetrahydro-2-furanylmethoxy)benzyl]-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.3817496
• LogD (pH = 7.4): 4.3818064
• Log P: 4.381807
• Molar Refractivity: 141.9616 cm^3
• Polarizability: 55.036007 Å^3
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.45
• LOG S: -5.97
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 8