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

• ChemBase ID: 828626
• Molecular Formular: C26H29FN6O3
• Molecular Mass: 492.5452632
• Monoisotopic Mass: 492.22851704
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1n[nH]c(c1)CCC)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN6O3/c1-4-5-19-10-21(31-30-19)14-32(2)26(35)22-11-20(29-24(34)15-36-3)12-23-25(22)33(16-28-23)13-17-6-8-18(27)9-7-17/h6-12,16H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,31)
• InChIKey: XQGIRPJEGRVTLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.370137
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9261184
• LogD (pH = 7.4): 2.98785
• Log P: 2.9887178
• Molar Refractivity: 136.9349 cm^3
• Polarizability: 51.451454 Å^3
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.2
• LOG S: -6.38
• Polar Surface Area: 105.14 Å^2
• Rotatable Bonds: 7