N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 331275
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H20N4O/c1-23(19-11-5-7-15-6-2-3-10-18(15)19)20(25)16-8-4-9-17(12-16)24-13-21-22-14-24/h2-4,6,8-10,12-14,19H,5,7,11H2,1H3
• InChIKey: SCOSERUNTJPPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7870812
• LogD (pH = 7.4): 2.7872155
• Log P: 2.7872171
• Molar Refractivity: 109.8888 cm^3
• Polarizability: 37.362507 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -3.61
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3