N-benzyl-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide

• ChemBase ID: 402927
• Molecular Formular: C17H21N7O2S
• Molecular Mass: 387.45934
• Monoisotopic Mass: 387.14774395
• SMILES: n12c(ncn2)nc(cc1N1CCN(S(=O)(=O)NCc2ccccc2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)S(=O)(=O)NCc2ccccc2)n2c(n1)ncn2
• InChI: InChI=1S/C17H21N7O2S/c1-14-11-16(24-17(21-14)18-13-19-24)22-7-9-23(10-8-22)27(25,26)20-12-15-5-3-2-4-6-15/h2-6,11,13,20H,7-10,12H2,1H3
• InChIKey: KSGYGGVZAPKXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• IUPAC Traditional name: N-benzyl-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• Synonyms: N-benzyl-4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.983563
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.60239136
• LogD (pH = 7.4): 0.60230464
• Log P: 0.60240513
• Molar Refractivity: 114.0846 cm^3
• Polarizability: 39.368637 Å^3
• Polar Surface Area: 95.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.36
• LOG S: -3.03
• Polar Surface Area: 95.73 Å^2
• Rotatable Bonds: 3