1-phenyl-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepane

• ChemBase ID: 678759
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: c1(C(=O)N2CCN(c3ccccc3)CCC2)ncn[nH]1
• Canonical SMILES: O=C(c1[nH]ncn1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H17N5O/c20-14(13-15-11-16-17-13)19-8-4-7-18(9-10-19)12-5-2-1-3-6-12/h1-3,5-6,11H,4,7-10H2,(H,15,16,17)
• InChIKey: VTKYTXKSAVWREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-phenyl-4-(2H-1,2,4-triazole-3-carbonyl)-1,4-diazepane
• Synonyms: 1-phenyl-4-(1H-1,2,4-triazol-5-ylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.183902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89894205
• LogD (pH = 7.4): -0.043800153
• Log P: 0.8146455
• Molar Refractivity: 78.6825 cm^3
• Polarizability: 28.330214 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.09
• LOG S: -2.57
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2