N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase ID: 614230
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C21H24N4O2/c1-21(2,3)17-10-14(22-23-17)11-24(4)20(27)16-12-25-9-8-13-6-5-7-15(18(13)25)19(16)26/h5-7,10,12H,8-9,11H2,1-4H3,(H,22,23)
• InChIKey: DOZLTDIBUMYUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.932406
• LogD (pH = 7.4): 2.9329612
• Log P: 2.9329684
• Molar Refractivity: 106.7244 cm^3
• Polarizability: 39.3655 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.68
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4