2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase ID: 547597
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C18H17N3O/c1-13-11-19-20(12-13)9-4-10-21-16-8-3-6-14-5-2-7-15(17(14)16)18(21)22/h2-3,5-8,11-12H,4,9-10H2,1H3
• InChIKey: GMRJETMUMGZMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC Traditional name: 2-[3-(4-methylpyrazol-1-yl)propyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• Synonyms: 1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]benzo[cd]indol-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7482657
• LogD (pH = 7.4): 2.748388
• Log P: 2.7483897
• Molar Refractivity: 97.9986 cm^3
• Polarizability: 33.83855 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: 2.63
• LOG S: -3.57
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4