1-benzyl-4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 409996
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1ccccc1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H32N4O/c27-21-16-25(14-18-7-3-1-4-8-18)11-12-26(17-21)15-20-13-23-24-22(20)19-9-5-2-6-10-19/h1,3-4,7-8,13,19,21,27H,2,5-6,9-12,14-17H2,(H,23,24)
• InChIKey: JJJUEGRIGURSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3408773
• LogD (pH = 7.4): 2.0773504
• Log P: 3.4049568
• Molar Refractivity: 110.707 cm^3
• Polarizability: 42.81162 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.03
• LOG S: -3.47
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5