1-(3,4-dimethoxyphenyl)-N-(4H-1,2,4-triazol-4-yl)cyclopentane-1-carboxamide

• ChemBase ID: 727375
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C(=O)(C1(c2cc(c(cc2)OC)OC)CCCC1)Nn1cnnc1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)C(=O)Nn1cnnc1
• InChI: InChI=1S/C16H20N4O3/c1-22-13-6-5-12(9-14(13)23-2)16(7-3-4-8-16)15(21)19-20-10-17-18-11-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,19,21)
• InChIKey: KUDJGVUNPDEHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-N-(4H-1,2,4-triazol-4-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-N-(1,2,4-triazol-4-yl)cyclopentane-1-carboxamide
• Synonyms: 1-(3,4-dimethoxyphenyl)-N-4H-1,2,4-triazol-4-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.493237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.679122
• LogD (pH = 7.4): 0.67915714
• Log P: 0.6791607
• Molar Refractivity: 87.6292 cm^3
• Polarizability: 32.44957 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -2.72
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5