(2S)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-4-(methylsulfanyl)butan-1-ol

• ChemBase ID: 508205
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: c1(c(nn(c1)CC=C)C)CN[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NCc1cn(nc1C)CC=C)CO
• InChI: InChI=1S/C13H23N3OS/c1-4-6-16-9-12(11(2)15-16)8-14-13(10-17)5-7-18-3/h4,9,13-14,17H,1,5-8,10H2,2-3H3/t13-/m0/s1
• InChIKey: YNUUUHQGLFTMAP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)-4-(methylsulfanyl)butan-1-ol
• IUPAC Traditional name: (2S)-2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)-4-(methylsulfanyl)butan-1-ol
• Synonyms: (2S)-2-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-4-(methylthio)butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.118517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.748789
• LogD (pH = 7.4): -0.17000546
• Log P: 1.1999761
• Molar Refractivity: 89.7634 cm^3
• Polarizability: 30.430601 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -0.99
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 9