7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 454329
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2Cc3n(c(nn3)C)C(C2)C)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H20N4O3S/c1-12-10-20(11-15-19-18-13(2)21(12)15)16(22)17(8-9-17)25(23,24)14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3
• InChIKey: XCJBVYKWASAIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3,5-dimethyl-7-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.39226615
• LogD (pH = 7.4): 0.39272937
• Log P: 0.39273527
• Molar Refractivity: 93.6616 cm^3
• Polarizability: 36.294193 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.26
• LOG S: -2.92
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 3