N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase ID: 523724
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CNC(=O)C(n1c(=O)c2c3c1cccc3ccc2)C)C
• InChI: InChI=1S/C20H20N4O2/c1-11-16(12(2)23-22-11)10-21-19(25)13(3)24-17-9-5-7-14-6-4-8-15(18(14)17)20(24)26/h4-9,13H,10H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: VEYSZGOJYFKRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7656697
• LogD (pH = 7.4): 1.7684615
• Log P: 1.7684972
• Molar Refractivity: 100.4382 cm^3
• Polarizability: 38.61718 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -4.22
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4