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

• ChemBase ID: 616802
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: n1c(csc1CN(CCc1cn(nc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1scc(n1)c1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C17H20N4S/c1-20(9-8-14-10-18-21(2)11-14)12-17-19-16(13-22-17)15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: FNGBPCJPBLIHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87367374
• LogD (pH = 7.4): 2.5971384
• Log P: 3.120672
• Molar Refractivity: 102.1713 cm^3
• Polarizability: 36.04594 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: 2.96
• LOG S: -3.0
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6