(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}azepan-2-yl)methanol

• ChemBase ID: 410927
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C(CO)CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCCCC1CO)n1cccn1
• InChI: InChI=1S/C18H25N3O2/c1-23-17-7-8-18(21-11-5-9-19-21)15(12-17)13-20-10-4-2-3-6-16(20)14-22/h5,7-9,11-12,16,22H,2-4,6,10,13-14H2,1H3
• InChIKey: HIRLIPYVKZVSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}azepan-2-yl)methanol
• IUPAC Traditional name: (1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}azepan-2-yl)methanol
• Synonyms: {1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]azepan-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7048499
• LogD (pH = 7.4): 0.8777904
• Log P: 2.5073898
• Molar Refractivity: 92.1311 cm^3
• Polarizability: 36.07096 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.0
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5