1-[(3,4-dimethylphenyl)amino]-N-(4H-1,2,4-triazol-4-yl)cyclohexane-1-carboxamide

• ChemBase ID: 318142
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: C(=O)(C1(Nc2cc(c(cc2)C)C)CCCCC1)Nn1cnnc1
• Canonical SMILES: O=C(C1(CCCCC1)Nc1ccc(c(c1)C)C)Nn1cnnc1
• InChI: InChI=1S/C17H23N5O/c1-13-6-7-15(10-14(13)2)20-17(8-4-3-5-9-17)16(23)21-22-11-18-19-12-22/h6-7,10-12,20H,3-5,8-9H2,1-2H3,(H,21,23)
• InChIKey: HNBUMZOJYGDSLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethylphenyl)amino]-N-(4H-1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)amino]-N-(1,2,4-triazol-4-yl)cyclohexane-1-carboxamide
• Synonyms: 1-[(3,4-dimethylphenyl)amino]-N-4H-1,2,4-triazol-4-ylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.088809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8362669
• LogD (pH = 7.4): 1.8373431
• Log P: 1.8373649
• Molar Refractivity: 94.3347 cm^3
• Polarizability: 33.893387 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.45
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4