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

• ChemBase ID: 372134
• Molecular Formular: C25H28N6O3
• Molecular Mass: 460.52822
• Monoisotopic Mass: 460.22228879
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1c(C)n[nH]c1C)CCc1ccccc1
• InChI: InChI=1S/C25H28N6O3/c1-16-21(17(2)30-29-16)13-26-25(33)20-11-19(28-23(32)14-34-3)12-22-24(20)31(15-27-22)10-9-18-7-5-4-6-8-18/h4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,26,33)(H,28,32)(H,29,30)
• InChIKey: MSNMFTCYDLSVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9212124
• LogD (pH = 7.4): 1.992795
• Log P: 1.9938082
• Molar Refractivity: 132.5655 cm^3
• Polarizability: 49.780773 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.75
• LOG S: -5.72
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 8