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

• ChemBase ID: 393058
• Molecular Formular: C26H30N6O3
• Molecular Mass: 474.5548
• Monoisotopic Mass: 474.23793885
• SMILES: c1(C(=O)N(Cc2c(nn(c2)C)C)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cn(nc1C)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H30N6O3/c1-18-20(15-31(3)29-18)14-30(2)26(34)22-12-21(28-24(33)16-35-4)13-23-25(22)32(17-27-23)11-10-19-8-6-5-7-9-19/h5-9,12-13,15,17H,10-11,14,16H2,1-4H3,(H,28,33)
• InChIKey: BCNGMAQBCDRUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0735135
• LogD (pH = 7.4): 2.1406493
• Log P: 2.141599
• Molar Refractivity: 147.5285 cm^3
• Polarizability: 51.61928 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.29
• LOG S: -5.41
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 8