N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 325920
• Molecular Formular: C24H25FN6O3
• Molecular Mass: 464.4921032
• Monoisotopic Mass: 464.19721691
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1nn(c(c1)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1nn(c(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN6O3/c1-15-8-19(29-30(15)2)11-26-24(33)20-9-18(28-22(32)13-34-3)10-21-23(20)31(14-27-21)12-16-4-6-17(25)7-5-16/h4-10,14H,11-13H2,1-3H3,(H,26,33)(H,28,32)
• InChIKey: RUHRFQOTCTWUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8568124
• LogD (pH = 7.4): 1.9207253
• Log P: 1.9216267
• Molar Refractivity: 138.1292 cm^3
• Polarizability: 47.70113 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.42
• LOG S: -6.46
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7