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

• ChemBase ID: 763120
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: c1(nc(nn1Cc1ccccc1)Cn1ncnc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(nn1Cc1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C19H26N8/c1-24-8-5-9-25(11-10-24)14-19-22-18(13-26-16-20-15-21-26)23-27(19)12-17-6-3-2-4-7-17/h2-4,6-7,15-16H,5,8-14H2,1H3
• InChIKey: XQOQYODFYZCELK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9701042
• LogD (pH = 7.4): -0.24965455
• Log P: 1.1808276
• Molar Refractivity: 129.7341 cm^3
• Polarizability: 40.10172 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.82
• LOG S: -1.56
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6