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

• ChemBase ID: 732276
• Molecular Formular: C15H19N7S
• Molecular Mass: 329.42326
• Monoisotopic Mass: 329.14226464
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nccs2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccs1)Cn1cncc1
• InChI: InChI=1S/C15H19N7S/c1-20-13(10-21-7-4-16-11-21)18-19-14(20)12-3-2-6-22(9-12)15-17-5-8-23-15/h4-5,7-8,11-12H,2-3,6,9-10H2,1H3
• InChIKey: ZRWOLZGDQDCRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.49273562
• LogD (pH = 7.4): 0.95986694
• Log P: 1.0206069
• Molar Refractivity: 91.11 cm^3
• Polarizability: 33.148857 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.02
• LOG S: -2.9
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4