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

• ChemBase ID: 744118
• Molecular Formular: C17H28N6S
• Molecular Mass: 348.50942
• Monoisotopic Mass: 348.20961593
• SMILES: n1(c(nnc1SCc1n(cnc1)CC(C)C)CC1CCNCC1)C
• Canonical SMILES: CC(Cn1cncc1CSc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C17H28N6S/c1-13(2)10-23-12-19-9-15(23)11-24-17-21-20-16(22(17)3)8-14-4-6-18-7-5-14/h9,12-14,18H,4-8,10-11H2,1-3H3
• InChIKey: KAAPTKVHRNEBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-methyl-5-({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 4-{[4-methyl-5-({[3-(2-methylpropyl)imidazol-4-yl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• Synonyms: 4-[(5-{[(1-isobutyl-1H-imidazol-5-yl)methyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1360347
• LogD (pH = 7.4): -1.2303119
• Log P: 1.5800095
• Molar Refractivity: 102.0943 cm^3
• Polarizability: 38.3977 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.56
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 7