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

• ChemBase ID: 440196
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2sc(nc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N5OS/c1-13-19-10-16(25-13)12-22-9-5-6-14(11-22)17-20-21-18(24)23(17)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,21,24)
• InChIKey: KDZOKJCMZYHMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6577661
• LogD (pH = 7.4): 2.2692401
• Log P: 2.6030793
• Molar Refractivity: 97.458 cm^3
• Polarizability: 37.325455 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: 0.98
• LOG S: -2.63
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4