ethyl[2-(1H-pyrazol-1-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase ID: 481304
• Molecular Formular: C15H22N4S
• Molecular Mass: 290.42698
• Monoisotopic Mass: 290.15651772
• SMILES: n1c(sc2c1CCCC2)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1nc2c(s1)CCCC2)CCn1cccn1
• InChI: InChI=1S/C15H22N4S/c1-2-18(10-11-19-9-5-8-16-19)12-15-17-13-6-3-4-7-14(13)20-15/h5,8-9H,2-4,6-7,10-12H2,1H3
• InChIKey: LJKPHTFRBSJTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(1H-pyrazol-1-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC Traditional name: ethyl[2-(pyrazol-1-yl)ethyl](4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• Synonyms: N-ethyl-2-(1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9042129
• LogD (pH = 7.4): 2.442792
• Log P: 2.6916003
• Molar Refractivity: 93.8736 cm^3
• Polarizability: 31.63205 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -3.62
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6