1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethylurea

• ChemBase ID: 457990
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)NCC)(C)C
• Canonical SMILES: CCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-4-19-17(23)21-15-10-18(2,3)11-16-14(15)12-20-22(16)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,19,21,23)
• InChIKey: PRAVJGAFCMKCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethylurea
• IUPAC Traditional name: 1-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-ethylurea
• Synonyms: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5904949
• LogD (pH = 7.4): 2.5905697
• Log P: 2.5905707
• Molar Refractivity: 91.8959 cm^3
• Polarizability: 35.513596 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.24
• LOG S: -4.25
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3