4-(3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 663215
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1ccc(S(=O)(=O)NC)cc1)C
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H23N5O3S/c1-12-10-21(11-16-20-19-13(2)22(12)16)17(23)9-6-14-4-7-15(8-5-14)26(24,25)18-3/h4-5,7-8,12,18H,6,9-11H2,1-3H3
• InChIKey: SVOYFCARWQSLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)-N-methylbenzenesulfonamide
• Synonyms: 4-[3-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropyl]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1821785
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16428933
• LogD (pH = 7.4): -0.16445279
• Log P: -0.16381212
• Molar Refractivity: 99.5346 cm^3
• Polarizability: 38.161026 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -3.31
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4