N-(6-aminohexyl)-2-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 507604
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1(c2c(C(=O)NCCCCCCN)cccc2)cnnc1
• Canonical SMILES: NCCCCCCNC(=O)c1ccccc1n1cnnc1
• InChI: InChI=1S/C15H21N5O/c16-9-5-1-2-6-10-17-15(21)13-7-3-4-8-14(13)20-11-18-19-12-20/h3-4,7-8,11-12H,1-2,5-6,9-10,16H2,(H,17,21)
• InChIKey: OJHZTIXOVVNLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-aminohexyl)-2-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(6-aminohexyl)-2-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(6-aminohexyl)-2-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.260141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5043716
• LogD (pH = 7.4): -2.084462
• Log P: 0.51975095
• Molar Refractivity: 94.8595 cm^3
• Polarizability: 31.944515 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -1.87
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 8