N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase ID: 368864
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c1-16(13-26-15-23-14-24-26)25-22(27)12-21-19-8-4-2-6-17(19)10-11-18-7-3-5-9-20(18)21/h2-9,14-16,21H,10-13H2,1H3,(H,25,27)
• InChIKey: SIIDKJXSKMGMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC Traditional name: N-[1-(1,2,4-triazol-1-yl)propan-2-yl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• Synonyms: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 118.1946 cm^3
• Polarizability: 40.49773 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.467259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4156344
• LogD (pH = 7.4): 3.4158695
• Log P: 3.4158726

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.52
• LOG S: -4.41