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

• ChemBase ID: 498908
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: n1(c2cc(C(=O)NC3Cc4c(CC3)cccc4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O/c24-19(16-6-3-7-18(11-16)23-12-20-21-13-23)22-17-9-8-14-4-1-2-5-15(14)10-17/h1-7,11-13,17H,8-10H2,(H,22,24)
• InChIKey: GIMTULKHSXYYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.597805 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.309554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4074976
• LogD (pH = 7.4): 2.4076319
• Log P: 2.4076335
• Molar Refractivity: 105.1461 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.9