4-benzyl-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 864718
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ncsc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cscn1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c24-17(15-11-26-12-19-15)22-8-6-14(7-9-22)16-20-21-18(25)23(16)10-13-4-2-1-3-5-13/h1-5,11-12,14H,6-10H2,(H,21,25)
• InChIKey: VRKAJFRVRBQEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-benzyl-5-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• Synonyms: 4-benzyl-5-[1-(1,3-thiazol-4-ylcarbonyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.000624
• LogD (pH = 7.4): 2.000309
• Log P: 2.0006285
• Molar Refractivity: 98.1793 cm^3
• Polarizability: 36.949947 Å^3
• Polar Surface Area: 77.9 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: -0.13
• LOG S: -3.09
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4