4-{1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 553584
• Molecular Formular: C17H18N8OS
• Molecular Mass: 382.44282
• Monoisotopic Mass: 382.13242824
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)C(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(n1nnc(c1)c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N8OS/c1-10-14(16(26)25(23(10)3)12-7-5-4-6-8-12)13-9-24(22-19-13)11(2)15-20-21-17(18)27-15/h4-9,11H,1-3H3,(H2,18,21)
• InChIKey: TUBCUAUBIMSVSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{1-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.71693
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3166608
• LogD (pH = 7.4): 1.316668
• Log P: 1.3166682
• Molar Refractivity: 115.6957 cm^3
• Polarizability: 37.80884 Å^3
• Polar Surface Area: 106.06 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: -0.03
• LOG S: -3.27
• Polar Surface Area: 109.44 Å^2
• Rotatable Bonds: 4