5-({2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}methyl)-2,1,3-benzothiadiazole

• ChemBase ID: 333210
• Molecular Formular: C17H18N8S
• Molecular Mass: 366.44342
• Monoisotopic Mass: 366.13751362
• SMILES: c1(c2n(Cc3cc4c(nsn4)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H18N8S/c1-2-14-15(22-26-21-14)9-12(1)10-24-8-7-19-17(24)16-11-25(23-20-16)13-3-5-18-6-4-13/h1-2,7-9,11,13,18H,3-6,10H2
• InChIKey: BAHZRFKQSAPBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2367532
• LogD (pH = 7.4): -0.56131595
• Log P: 2.047917
• Molar Refractivity: 121.1509 cm^3
• Polarizability: 39.09904 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.63
• LOG S: -1.4
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 4