2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 697172
• Molecular Formular: C20H16N4O4
• Molecular Mass: 376.36544
• Monoisotopic Mass: 376.11715501
• SMILES: c1(c2nc3c([nH]2)ccc(C(=O)O)c3)c(nn(c1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1cc(c(n1)c1ccc2c(c1)OCCO2)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C20H16N4O4/c1-24-10-13(19-21-14-4-2-12(20(25)26)8-15(14)22-19)18(23-24)11-3-5-16-17(9-11)28-7-6-27-16/h2-5,8-10H,6-7H2,1H3,(H,21,22)(H,25,26)
• InChIKey: RQBNICOCLSDJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8635905
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0319399
• LogD (pH = 7.4): -0.42152423
• Log P: 2.269442
• Molar Refractivity: 121.9513 cm^3
• Polarizability: 41.072117 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.31
• LOG S: -3.92
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 3