{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase ID: 860186
• Molecular Formular: C21H24F3N5O
• Molecular Mass: 419.4433696
• Monoisotopic Mass: 419.19329507
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc(no1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5O/c1-29(12-18-16-8-3-2-4-9-17(16)26-27-18)13-20-25-19(28-30-20)11-14-6-5-7-15(10-14)21(22,23)24/h5-7,10H,2-4,8-9,11-13H2,1H3,(H,26,27)
• InChIKey: ZYHGLEBNGXAIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC Traditional name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• Synonyms: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.654275
• LogD (pH = 7.4): 4.797944
• Log P: 4.800121
• Molar Refractivity: 109.7563 cm^3
• Polarizability: 39.64034 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -5.48
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6