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

• ChemBase ID: 849529
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: c1(C(=O)N2C(c3[nH]c(=O)[nH]n3)CCC2)nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O2S/c23-16(22-8-4-7-13(22)15-19-17(24)21-20-15)12-10-25-14(18-12)9-11-5-2-1-3-6-11/h1-3,5-6,10,13H,4,7-9H2,(H2,19,20,21,24)
• InChIKey: VZPNNUGDZKVWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-benzyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2-benzyl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0319753
• LogD (pH = 7.4): 1.992325
• Log P: 2.0325103
• Molar Refractivity: 92.8216 cm^3
• Polarizability: 35.04281 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.376088

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -2.49
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4