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

• ChemBase ID: 587619
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n1c([nH]nc1Cc1ccccc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H23N5/c1-20-8-5-9-21(11-10-20)13-16-17-15(18-19-16)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,18,19)
• InChIKey: WDHBPAFRQVODQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3921523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1508079
• LogD (pH = 7.4): 0.30907464
• Log P: 0.5008361
• Molar Refractivity: 87.051 cm^3
• Polarizability: 32.82738 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -1.81
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4