1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole

• ChemBase ID: 400431
• Molecular Formular: C13H20ClN5S
• Molecular Mass: 313.8494
• Monoisotopic Mass: 313.11279435
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)CC(SC)C
• Canonical SMILES: CSC(Cc1nnn(c1)CCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C13H20ClN5S/c1-9(20-4)7-12-8-18(17-15-12)5-6-19-11(3)13(14)10(2)16-19/h8-9H,5-7H2,1-4H3
• InChIKey: VASUWXFEMIIOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-[2-(methylsulfanyl)propyl]-1,2,3-triazole
• Synonyms: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[2-(methylthio)propyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6865642
• LogD (pH = 7.4): 2.6870909
• Log P: 2.6870975
• Molar Refractivity: 106.9975 cm^3
• Polarizability: 31.992338 Å^3
• Polar Surface Area: 48.53 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: 2.91
• LOG S: -3.97
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6