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

• ChemBase ID: 585246
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N(Cc1c(OC)cccc1)C1CCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccccc1c1nc[nH]n1)C1CCCC1
• InChI: InChI=1S/C22H24N4O2/c1-28-20-13-7-2-8-16(20)14-26(17-9-3-4-10-17)22(27)19-12-6-5-11-18(19)21-23-15-24-25-21/h2,5-8,11-13,15,17H,3-4,9-10,14H2,1H3,(H,23,24,25)
• InChIKey: CDCLMHCDMVTAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0176697
• LogD (pH = 7.4): 4.0020924
• Log P: 4.0179114
• Molar Refractivity: 120.6914 cm^3
• Polarizability: 41.79461 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: 2.56
• LOG S: -4.13
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6