[(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase ID: 342775
• Molecular Formular: C15H24N4S
• Molecular Mass: 292.44286
• Monoisotopic Mass: 292.17216779
• SMILES: c1([nH]nc(c1)CN(CCc1c(ncs1)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)CCc1scnc1C
• InChI: InChI=1S/C15H24N4S/c1-11-13(20-10-16-11)6-7-19(5)9-12-8-14(18-17-12)15(2,3)4/h8,10H,6-7,9H2,1-5H3,(H,17,18)
• InChIKey: RLZDMTZKTIZOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC Traditional name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• Synonyms: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68575054
• LogD (pH = 7.4): 2.3328333
• Log P: 2.7010925
• Molar Refractivity: 85.3713 cm^3
• Polarizability: 32.355415 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -2.5
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6