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

• ChemBase ID: 730940
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(n[nH]c2c1CCCCC2)Cn1nnc(c1)C1COCC1
• Canonical SMILES: C1CCc2c(CC1)[nH]nc2Cn1nnc(c1)C1CCOC1
• InChI: InChI=1S/C15H21N5O/c1-2-4-12-13(5-3-1)16-17-15(12)9-20-8-14(18-19-20)11-6-7-21-10-11/h8,11H,1-7,9-10H2,(H,16,17)
• InChIKey: DXOJMLDCCUQMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.962307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0544682
• LogD (pH = 7.4): 2.0549839
• Log P: 2.0549903
• Molar Refractivity: 91.7981 cm^3
• Polarizability: 30.017471 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.53
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3