[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine

• ChemBase ID: 614466
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1COCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)CC1CCOC1
• InChI: InChI=1S/C16H29N3O2/c1-5-19-14(3)16(13(2)17-19)11-18(7-9-20-4)10-15-6-8-21-12-15/h15H,5-12H2,1-4H3
• InChIKey: BRDJJYCKKGDPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine
• Synonyms: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(tetrahydrofuran-3-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0290966
• LogD (pH = 7.4): -0.32582495
• Log P: 1.0020415
• Molar Refractivity: 97.6311 cm^3
• Polarizability: 33.015297 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -1.19
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8