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

• ChemBase ID: 845133
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C1(CC(=O)N(Cc2cn(nc2)C)C)c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)CC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c1-25(15-17-14-24-26(2)16-17)23(27)13-22-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)22/h3-10,14,16,22H,11-13,15H2,1-2H3
• InChIKey: GRKVVJSZPKKGSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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-methyl-N-[(1-methylpyrazol-4-yl)methyl]-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]cyclohepten-5-yl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.832165
• LogD (pH = 7.4): 3.8322444
• Log P: 3.8322453
• Molar Refractivity: 120.022 cm^3
• Polarizability: 41.308144 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.52
• LOG S: -5.94
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4