N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 748150
• Molecular Formular: C15H15ClN4O2S
• Molecular Mass: 350.8232
• Monoisotopic Mass: 350.06042442
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)NCCSc1nc2c(o1)cccc2
• Canonical SMILES: CCn1cc(c(n1)C(=O)NCCSc1nc2c(o1)cccc2)Cl
• InChI: InChI=1S/C15H15ClN4O2S/c1-2-20-9-10(16)13(19-20)14(21)17-7-8-23-15-18-11-5-3-4-6-12(11)22-15/h3-6,9H,2,7-8H2,1H3,(H,17,21)
• InChIKey: RBWRUXXYEZLDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-4-chloro-1-ethylpyrazole-3-carboxamide
• Synonyms: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-4-chloro-1-ethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0232465
• LogD (pH = 7.4): 3.0232072
• Log P: 3.0232475
• Molar Refractivity: 101.3074 cm^3
• Polarizability: 35.37863 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -3.99
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 6