N-ethyl-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}oxan-4-amine

• ChemBase ID: 495445
• Molecular Formular: C17H29N3O
• Molecular Mass: 291.43166
• Monoisotopic Mass: 291.23106256
• SMILES: c1(c(nn(c1)CC=C)C)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C1CCOC(C1)(C)C)CC)C
• InChI: InChI=1S/C17H29N3O/c1-6-9-20-13-15(14(3)18-20)12-19(7-2)16-8-10-21-17(4,5)11-16/h6,13,16H,1,7-12H2,2-5H3
• InChIKey: XFCYIJQUYMHBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}oxan-4-amine
• IUPAC Traditional name: N-ethyl-2,2-dimethyl-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}oxan-4-amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-ethyl-2,2-dimethyltetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0801173
• LogD (pH = 7.4): 0.39192936
• Log P: 2.2202685
• Molar Refractivity: 99.5394 cm^3
• Polarizability: 34.088028 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -2.27
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6