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

• ChemBase ID: 544543
• Molecular Formular: C14H20N10S
• Molecular Mass: 360.4406
• Monoisotopic Mass: 360.15931169
• SMILES: c1(nnn(c1)C1CCNCC1)c1n(ccn1)CCSc1n(nnn1)C
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C14H20N10S/c1-22-14(18-19-21-22)25-9-8-23-7-6-16-13(23)12-10-24(20-17-12)11-2-4-15-5-3-11/h6-7,10-11,15H,2-5,8-9H2,1H3
• InChIKey: IGKGIJLQCBNRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.874832
• LogD (pH = 7.4): -2.1955085
• Log P: 0.4137833
• Molar Refractivity: 130.0569 cm^3
• Polarizability: 36.43246 Å^3
• Polar Surface Area: 104.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.56
• LOG S: -1.65
• Polar Surface Area: 104.16 Å^2
• Rotatable Bonds: 6