N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 784496
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)(Cc1c(OC)cccc1)C1CCCC1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc(cc1)c1cc[nH]n1)C1CCCC1
• InChI: InChI=1S/C23H25N3O2/c1-28-22-9-5-2-6-19(22)16-26(20-7-3-4-8-20)23(27)18-12-10-17(11-13-18)21-14-15-24-25-21/h2,5-6,9-15,20H,3-4,7-8,16H2,1H3,(H,24,25)
• InChIKey: UOAKXOWVWJWMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-cyclopentyl-N-[(2-methoxyphenyl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-cyclopentyl-N-(2-methoxybenzyl)-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.758947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5298533
• LogD (pH = 7.4): 4.5299997
• Log P: 4.5300016
• Molar Refractivity: 110.8704 cm^3
• Polarizability: 43.36713 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.52
• LOG S: -4.94