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

• ChemBase ID: 863618
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(ncn(n1)CC)NC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H24N6O/c1-3-23-13-18-16(20-23)19-17(24)22-10-6-9-21(11-12-22)15-8-5-4-7-14(15)2/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,19,20,24)
• InChIKey: DPKUSVBOPPTRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 35.02659 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.641658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2873616
• LogD (pH = 7.4): 2.4114583
• Log P: 2.4133182
• Molar Refractivity: 108.6184 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.48