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

• ChemBase ID: 488904
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1nccs1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H18N4S/c1-9-11(10(2)15-14-9)4-6-16(3)8-12-13-5-7-17-12/h5,7H,4,6,8H2,1-3H3,(H,14,15)
• InChIKey: LUEDYYXVXTUISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5497768
• LogD (pH = 7.4): 1.0197006
• Log P: 1.2948517
• Molar Refractivity: 71.9323 cm^3
• Polarizability: 26.846703 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -1.97
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5