3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 692691
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C16H22N4/c1-4-20-13(3)16(12(2)18-20)11-19-9-15(10-19)14-6-5-7-17-8-14/h5-8,15H,4,9-11H2,1-3H3
• InChIKey: LLPTVZGIZHMMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 3-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-azetidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0586478
• LogD (pH = 7.4): 0.7005233
• Log P: 1.314132
• Molar Refractivity: 93.2448 cm^3
• Polarizability: 31.044064 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: 0.13
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4