N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 460222
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: C(=O)(c1c(c2ncn[nH]2)cccc1)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]ncn1)CCc1ccccn1
• InChI: InChI=1S/C17H17N5O/c1-22(11-9-13-6-4-5-10-18-13)17(23)15-8-3-2-7-14(15)16-19-12-20-21-16/h2-8,10,12H,9,11H2,1H3,(H,19,20,21)
• InChIKey: UCNZWYHBSXHWHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-methyl-N-[2-(2-pyridinyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.121081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6939007
• LogD (pH = 7.4): 1.6647952
• Log P: 1.7389581
• Molar Refractivity: 99.5258 cm^3
• Polarizability: 33.57584 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -3.77
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5