1-[2-(benzyloxy)ethyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 551653
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)c2n[nH]cc2)CC(CN(CC1)CCOCc1ccccc1)O
• Canonical SMILES: OC1CN(CCOCc2ccccc2)CCN(C1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4O3/c23-16-12-21(10-11-25-14-15-4-2-1-3-5-15)8-9-22(13-16)18(24)17-6-7-19-20-17/h1-7,16,23H,8-14H2,(H,19,20)
• InChIKey: AHEZUQFREYYXJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)ethyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[2-(benzyloxy)ethyl]-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-[2-(benzyloxy)ethyl]-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8002618
• LogD (pH = 7.4): 0.66047317
• Log P: 0.8555548
• Molar Refractivity: 95.9139 cm^3
• Polarizability: 36.427567 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.83
• LOG S: -2.31
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6