1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 362843
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1(c(n(nc1)C)C)CN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1cnn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-15-17(10-19-20(15)2)12-22-9-8-21(13-18(23)14-22)11-16-6-4-3-5-7-16/h3-7,10,18,23H,8-9,11-14H2,1-2H3
• InChIKey: GIIRMOFQZYRQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.609472
• LogD (pH = 7.4): 0.122908026
• Log P: 1.4833217
• Molar Refractivity: 105.279 cm^3
• Polarizability: 36.088352 Å^3
• Polar Surface Area: 44.53 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: 0.82
• LOG S: -1.19
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4