N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 558798
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(C(=O)NC(c2c(cc(cc2)C)C)c2cnccc2)ncn[nH]1
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccnc1)NC(=O)c1[nH]ncn1
• InChI: InChI=1S/C17H17N5O/c1-11-5-6-14(12(2)8-11)15(13-4-3-7-18-9-13)21-17(23)16-19-10-20-22-16/h3-10,15H,1-2H3,(H,21,23)(H,19,20,22)
• InChIKey: TWYNCJALACIGCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2166932
• LogD (pH = 7.4): 1.2635385
• Log P: 2.1623302
• Molar Refractivity: 89.1927 cm^3
• Polarizability: 32.75456 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.197966

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -1.54
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4