1-{[5-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl}-1H-pyrazole

• ChemBase ID: 787297
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC1
• InChI: InChI=1S/C15H19N3O/c1-19-15-5-4-13(11-17-7-3-8-17)10-14(15)12-18-9-2-6-16-18/h2,4-6,9-10H,3,7-8,11-12H2,1H3
• InChIKey: KENYYLDWRBXCMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl}-1H-pyrazole
• IUPAC Traditional name: 1-{[5-(azetidin-1-ylmethyl)-2-methoxyphenyl]methyl}pyrazole
• Synonyms: 1-[5-(azetidin-1-ylmethyl)-2-methoxybenzyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.56249136
• LogD (pH = 7.4): 1.1858209
• Log P: 1.7977393
• Molar Refractivity: 87.4763 cm^3
• Polarizability: 29.169687 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.1
• LOG S: -1.01
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5