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

• ChemBase ID: 637474
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)c(nn(c1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cn1nc(c(c1)c1[nH]c2c(n1)cc(c(c2)C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N4O2/c1-12-8-16-17(9-13(12)2)23-21(22-16)15-11-25(3)24-20(15)14-4-5-18-19(10-14)27-7-6-26-18/h4-5,8-11H,6-7H2,1-3H3,(H,22,23)
• InChIKey: CNNIVQQORCDFKM-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]-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]-5,6-dimethyl-1H-1,3-benzodiazole
• Synonyms: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-5,6-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.332738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.089266
• LogD (pH = 7.4): 4.2819667
• Log P: 4.2851853
• Molar Refractivity: 124.7775 cm^3
• Polarizability: 42.322098 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.87
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 2