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

• ChemBase ID: 467692
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(cs2)C(=O)N)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c19-15(25)14-11-27-18(20-14)23-8-6-13(7-9-23)16-21-22-17(26)24(16)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H2,19,25)(H,22,26)
• InChIKey: VCAZZIXYCGPZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499038
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.345565
• LogD (pH = 7.4): 2.3452506
• Log P: 2.34557
• Molar Refractivity: 102.2878 cm^3
• Polarizability: 38.1011 Å^3
• Polar Surface Area: 103.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -2.54
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5