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

• ChemBase ID: 530128
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2n(c3nccs3)ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C18H24N6OS/c1-3-23-16(20-21(2)18(23)25)14-6-4-9-22(12-14)13-15-7-5-10-24(15)17-19-8-11-26-17/h5,7-8,10-11,14H,3-4,6,9,12-13H2,1-2H3
• InChIKey: JJHCBMWSBOOFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8951162
• LogD (pH = 7.4): 2.5104785
• Log P: 2.8358705
• Molar Refractivity: 112.2041 cm^3
• Polarizability: 38.836243 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -2.69
• Polar Surface Area: 60.88 Å^2
• Rotatable Bonds: 5