1-{[1-(2,4-dimethylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,4-diazepane

• ChemBase ID: 642268
• Molecular Formular: C20H31N5
• Molecular Mass: 341.49364
• Monoisotopic Mass: 341.25794602
• SMILES: n1(c(nc(n1)C(C)C)CN1CCN(CCC1)C)c1c(cc(cc1)C)C
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(nn1c1ccc(cc1C)C)C(C)C
• InChI: InChI=1S/C20H31N5/c1-15(2)20-21-19(14-24-10-6-9-23(5)11-12-24)25(22-20)18-8-7-16(3)13-17(18)4/h7-8,13,15H,6,9-12,14H2,1-5H3
• InChIKey: AFCXICJJDOMOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,4-dimethylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-{[2-(2,4-dimethylphenyl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-4-methyl-1,4-diazepane
• Synonyms: 1-{[1-(2,4-dimethylphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87395036
• LogD (pH = 7.4): 2.597302
• Log P: 4.0207415
• Molar Refractivity: 106.2872 cm^3
• Polarizability: 40.738476 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.99
• LOG S: -4.09
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4