3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea

• ChemBase ID: 598895
• Molecular Formular: C17H21FN6O
• Molecular Mass: 344.3866432
• Monoisotopic Mass: 344.17608754
• SMILES: c1(NC(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C17H21FN6O/c1-5-12-10(2)22-24(4)16(12)21-17(25)23(3)9-15-19-13-7-6-11(18)8-14(13)20-15/h6-8H,5,9H2,1-4H3,(H,19,20)(H,21,25)
• InChIKey: ZQKKITQKASZDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• IUPAC Traditional name: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-1-methylurea
• Synonyms: N'-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.067224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.007901
• LogD (pH = 7.4): 2.1555095
• Log P: 2.1578739
• Molar Refractivity: 104.848 cm^3
• Polarizability: 35.7039 Å^3
• Polar Surface Area: 78.84 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: 2.64
• LOG S: -3.97
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4