ethyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 751173
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: s1c(ccc1CN(CCn1nccc1)CC)C1OCCC1
• Canonical SMILES: CCN(Cc1ccc(s1)C1CCCO1)CCn1cccn1
• InChI: InChI=1S/C16H23N3OS/c1-2-18(10-11-19-9-4-8-17-19)13-14-6-7-16(21-14)15-5-3-12-20-15/h4,6-9,15H,2-3,5,10-13H2,1H3
• InChIKey: HJVGRAOEIIFJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: ethyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: N-ethyl-2-(1H-pyrazol-1-yl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0742057
• LogD (pH = 7.4): 1.8363768
• Log P: 2.8876936
• Molar Refractivity: 97.794 cm^3
• Polarizability: 33.36229 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -2.56
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 7