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

• ChemBase ID: 638562
• Molecular Formular: C25H28N6O3
• Molecular Mass: 460.52822
• Monoisotopic Mass: 460.22228879
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCCc3cn(nc3)C)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C25H28N6O3/c1-30-15-19(14-28-30)8-10-26-25(33)20-12-21-24(22(13-20)29-23(32)16-34-2)31(17-27-21)11-9-18-6-4-3-5-7-18/h3-7,12-15,17H,8-11,16H2,1-2H3,(H,26,33)(H,29,32)
• InChIKey: RRFZNIORDJQVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.989495
• LogD (pH = 7.4): 2.0739584
• Log P: 2.075214
• Molar Refractivity: 142.7953 cm^3
• Polarizability: 49.860188 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.23
• LOG S: -5.95
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 9