4,5-dimethyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 768214
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc2c([nH]1)ccc(c2C)C)c1c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1c1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C21H22N4O3/c1-11-6-7-15-18(12(11)2)24-21(23-15)14-10-22-25-19(14)13-8-16(26-3)20(28-5)17(9-13)27-4/h6-10H,1-5H3,(H,22,25)(H,23,24)
• InChIKey: KFBYQHMNYHBHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-dimethyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-1,3-benzodiazole
• Synonyms: 4,5-dimethyl-2-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.597533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.941423
• LogD (pH = 7.4): 4.171346
• Log P: 4.175363
• Molar Refractivity: 117.9937 cm^3
• Polarizability: 43.789696 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.33
• LOG S: -4.8
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5