1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 622481
• Molecular Formular: C14H17N7
• Molecular Mass: 283.33168
• Monoisotopic Mass: 283.15454358
• SMILES: c1(nnn(c1)Cc1n[nH]c2c1CCCCC2)c1ncc[nH]1
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2Cn1nnc(c1)c1[nH]ccn1
• InChI: InChI=1S/C14H17N7/c1-2-4-10-11(5-3-1)17-18-12(10)8-21-9-13(19-20-21)14-15-6-7-16-14/h6-7,9H,1-5,8H2,(H,15,16)(H,17,18)
• InChIKey: DEEBQADCDKFNJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(1H-imidazol-2-yl)-1,2,3-triazole
• Synonyms: 3-{[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9923571
• LogD (pH = 7.4): 2.0820124
• Log P: 2.0834262
• Molar Refractivity: 100.8953 cm^3
• Polarizability: 29.848707 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.46
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 3