N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide

• ChemBase ID: 471026
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H23N5O/c1-2-22-13-18-16(20-22)19-17(23)21-11-6-9-15(10-12-21)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3,(H,19,20,23)
• InChIKey: MQSNRMBLNYGJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
• IUPAC Traditional name: N-(1-ethyl-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide
• Synonyms: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-phenylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.643827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8174546
• LogD (pH = 7.4): 2.8174314
• Log P: 2.817455
• Molar Refractivity: 103.5498 cm^3
• Polarizability: 33.953533 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.02
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3