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

• ChemBase ID: 715119
• Molecular Formular: C18H25N7S
• Molecular Mass: 371.503
• Monoisotopic Mass: 371.18921484
• SMILES: n1(c(nnc1C1CCN(Cc2nccs2)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1nccs1)Cn1ccnc1C
• InChI: InChI=1S/C18H25N7S/c1-3-25-16(12-24-10-6-19-14(24)2)21-22-18(25)15-4-8-23(9-5-15)13-17-20-7-11-26-17/h6-7,10-11,15H,3-5,8-9,12-13H2,1-2H3
• InChIKey: NQYJBMDZVHTZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0728319
• LogD (pH = 7.4): 0.15790555
• Log P: 0.5668414
• Molar Refractivity: 104.4211 cm^3
• Polarizability: 38.958652 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -2.26
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 6