6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 844948
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n12c(=O)c(C(=O)N3CCC(Sc4cc(ccc4)C)CC3)c[nH]c1ncn2
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H19N5O2S/c1-12-3-2-4-14(9-12)26-13-5-7-22(8-6-13)16(24)15-10-19-18-20-11-21-23(18)17(15)25/h2-4,9-11,13H,5-8H2,1H3,(H,19,20,21)
• InChIKey: QKPGXCFIPNWKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944834
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9856073
• LogD (pH = 7.4): 1.9844484
• Log P: 1.9856236
• Molar Refractivity: 103.3304 cm^3
• Polarizability: 37.961113 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.33
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3