5-(2-chlorophenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 343475
• Molecular Formular: C17H13ClN4OS
• Molecular Mass: 356.82932
• Monoisotopic Mass: 356.04985974
• SMILES: c12c(csc2ncn(c1=O)CCn1nccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1csc2c1c(=O)n(cn2)CCn1cccn1
• InChI: InChI=1S/C17H13ClN4OS/c18-14-5-2-1-4-12(14)13-10-24-16-15(13)17(23)21(11-19-16)8-9-22-7-3-6-20-22/h1-7,10-11H,8-9H2
• InChIKey: GTOOFYOFCLZXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-(2-chlorophenyl)-3-[2-(pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-(2-chlorophenyl)-3-[2-(1H-pyrazol-1-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3754988
• LogD (pH = 7.4): 3.375704
• Log P: 3.3757067
• Molar Refractivity: 106.9952 cm^3
• Polarizability: 36.578224 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -4.22
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 4