3-{[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 470581
• Molecular Formular: C18H14FN5OS
• Molecular Mass: 367.4000632
• Monoisotopic Mass: 367.09030931
• SMILES: n1(c(nc(n1)C1CC1)Cn1c(=O)c2c(nc1)ccs2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1Cn1cnc2c(c1=O)scc2)C1CC1
• InChI: InChI=1S/C18H14FN5OS/c19-12-3-1-2-4-14(12)24-15(21-17(22-24)11-5-6-11)9-23-10-20-13-7-8-26-16(13)18(23)25/h1-4,7-8,10-11H,5-6,9H2
• InChIKey: VRCQMGPANSKPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{[5-cyclopropyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-{[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3310237
• LogD (pH = 7.4): 3.3311985
• Log P: 3.3312006
• Molar Refractivity: 98.4014 cm^3
• Polarizability: 35.732643 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -4.21
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 4