N-[2-(azepane-1-carbonyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 487241
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(C(=O)Nc2c(C(=O)N3CCCCCC3)cccc2)ncn[nH]1
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1ncn[nH]1)N1CCCCCC1
• InChI: InChI=1S/C16H19N5O2/c22-15(14-17-11-18-20-14)19-13-8-4-3-7-12(13)16(23)21-9-5-1-2-6-10-21/h3-4,7-8,11H,1-2,5-6,9-10H2,(H,19,22)(H,17,18,20)
• InChIKey: AAAFGSNRWQDDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepane-1-carbonyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-[2-(azepane-1-carbonyl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-[2-(azepan-1-ylcarbonyl)phenyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.8769383
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.155469
• LogD (pH = 7.4): 1.0263221
• Log P: 2.303267
• Molar Refractivity: 89.545 cm^3
• Polarizability: 32.06735 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.88
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3