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

• ChemBase ID: 788344
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(cs2)C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H18N6O2S/c18-14(24)13-10-26-17(19-13)22-8-4-5-11(9-22)15-20-21-16(25)23(15)12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H2,18,24)(H,21,25)
• InChIKey: GMTLKCMNSPNHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.434891
• LogD (pH = 7.4): 2.4293835
• Log P: 2.434963
• Molar Refractivity: 97.2988 cm^3
• Polarizability: 36.258087 Å^3
• Polar Surface Area: 103.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.88
• LOG S: -2.46
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 4