1-[(4-methylphenyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase ID: 387915
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(ncn[nH]1)C(NC(=O)C1(Nc2ccc(cc2)C)CCCC1)C
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H23N5O/c1-12-5-7-14(8-6-12)21-17(9-3-4-10-17)16(23)20-13(2)15-18-11-19-22-15/h5-8,11,13,21H,3-4,9-10H2,1-2H3,(H,20,23)(H,18,19,22)
• InChIKey: WTLOXTUNLSTLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-[(4-methylphenyl)amino]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]cyclopentane-1-carboxamide
• Synonyms: 1-[(4-methylphenyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2236185
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4192786
• LogD (pH = 7.4): 2.3619218
• Log P: 2.4210792
• Molar Refractivity: 91.8445 cm^3
• Polarizability: 33.96592 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.17
• LOG S: -3.34
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5