3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 852173
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc(cs2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1csc(n1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N5OS/c1-13-12-25-16(19-13)11-22-9-5-6-14(10-22)17-20-21-18(24)23(17)15-7-3-2-4-8-15/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,21,24)
• InChIKey: GIUHDERRMWXCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2706655
• LogD (pH = 7.4): 2.4588342
• Log P: 2.5521119
• Molar Refractivity: 97.1517 cm^3
• Polarizability: 37.32387 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.73
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4