4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase ID: 665149
• Molecular Formular: C17H23N7S
• Molecular Mass: 357.47642
• Monoisotopic Mass: 357.17356477
• SMILES: n1(c(nnc1C1CCN(Cc2ncsc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cscn1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N7S/c1-13-18-5-8-24(13)10-16-20-21-17(22(16)2)14-3-6-23(7-4-14)9-15-11-25-12-19-15/h5,8,11-12,14H,3-4,6-7,9-10H2,1-2H3
• InChIKey: FXUZZFMBPSLBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(1,3-thiazol-4-ylmethyl)piperidine
• Synonyms: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(1,3-thiazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2764113
• LogD (pH = 7.4): -0.14367534
• Log P: 0.21833889
• Molar Refractivity: 99.8233 cm^3
• Polarizability: 37.1206 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.32
• LOG S: -1.83
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5