(4-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 714349
• Molecular Formular: C14H19N5O2S2
• Molecular Mass: 353.46296
• Monoisotopic Mass: 353.09801687
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)c2nc(sc2)SC)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)CO
• InChI: InChI=1S/C14H19N5O2S2/c1-18-11(7-20)16-17-12(18)9-4-3-5-19(6-9)13(21)10-8-23-14(15-10)22-2/h8-9,20H,3-7H2,1-2H3
• InChIKey: OHZBBQRVOKDXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-4H-1,2,4-triazol-3-yl)methanol
• IUPAC Traditional name: (4-methyl-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl}-1,2,4-triazol-3-yl)methanol
• Synonyms: [4-methyl-5-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6275535
• LogD (pH = 7.4): 0.6275932
• Log P: 0.62759393
• Molar Refractivity: 92.2919 cm^3
• Polarizability: 34.213562 Å^3
• Polar Surface Area: 84.14 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: -0.83
• LOG S: -2.38
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4