14-(5-tert-butyl-1H-pyrazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 716758
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1n[nH]c(c1)C(C)(C)C)n1c(n2)cccc1
• InChI: InChI=1S/C18H21N5O/c1-18(2,3)14-9-12(21-22-14)11-8-16(24)19-10-13-17(11)23-7-5-4-6-15(23)20-13/h4-7,9,11H,8,10H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: TWOCXPKQAOVVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(5-tert-butyl-1H-pyrazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-(5-tert-butyl-1H-pyrazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-(5-tert-butyl-1H-pyrazol-3-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9836596
• LogD (pH = 7.4): 1.3243489
• Log P: 1.3312477
• Molar Refractivity: 92.9503 cm^3
• Polarizability: 34.814335 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.32
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 2