1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea

• ChemBase ID: 672836
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H22N6O/c1-17(2,3)15(10-23-7-6-18-11-23)21-16(24)20-13-4-5-14-12(8-13)9-19-22-14/h4-9,11,15H,10H2,1-3H3,(H,19,22)(H2,20,21,24)
• InChIKey: DSSFPOUDSRUHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
• IUPAC Traditional name: 1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1H-indazol-5-yl)urea
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-1H-indazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.125538
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4816785
• LogD (pH = 7.4): 1.946063
• Log P: 2.0131466
• Molar Refractivity: 94.2625 cm^3
• Polarizability: 36.266876 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.17
• LOG S: -3.43
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5