5-(2-methoxyacetamido)-N-methyl-1-(2-phenylethyl)-N-(1H-pyrazol-5-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 750051
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: c1(C(=O)N(Cc2[nH]ncc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1[nH]ncc1)C)CCc1ccccc1
• InChI: InChI=1S/C24H26N6O3/c1-29(14-18-8-10-26-28-18)24(32)20-12-19(27-22(31)15-33-2)13-21-23(20)30(16-25-21)11-9-17-6-4-3-5-7-17/h3-8,10,12-13,16H,9,11,14-15H2,1-2H3,(H,26,28)(H,27,31)
• InChIKey: WSQXHSBXTGBKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.276836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7391624
• LogD (pH = 7.4): 1.8056122
• Log P: 1.8065538
• Molar Refractivity: 127.5985 cm^3
• Polarizability: 48.099136 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.06
• LOG S: -4.96
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 8