1-[4-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 453663
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(scc(c1)CN(CCn1nccc1)CC)C(=O)C
• Canonical SMILES: CCN(Cc1csc(c1)C(=O)C)CCn1cccn1
• InChI: InChI=1S/C14H19N3OS/c1-3-16(7-8-17-6-4-5-15-17)10-13-9-14(12(2)18)19-11-13/h4-6,9,11H,3,7-8,10H2,1-2H3
• InChIKey: YUOSFRXSWUMMIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-[4-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91376
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.29117602
• LogD (pH = 7.4): 1.767671
• Log P: 1.9715604
• Molar Refractivity: 89.6344 cm^3
• Polarizability: 29.786638 Å^3
• Polar Surface Area: 38.13 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: 1.9
• LOG S: -1.84
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7