2-(3,5-dichloropyridin-4-yl)-7-methyl-1H-1,3-benzodiazole

• ChemBase ID: 848677
• Molecular Formular: C13H9Cl2N3
• Molecular Mass: 278.13666
• Monoisotopic Mass: 277.01735266
• SMILES: c1([nH]c2c(n1)cccc2C)c1c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1c1nc2c([nH]1)c(C)ccc2)Cl
• InChI: InChI=1S/C13H9Cl2N3/c1-7-3-2-4-10-12(7)18-13(17-10)11-8(14)5-16-6-9(11)15/h2-6H,1H3,(H,17,18)
• InChIKey: SQORFMBGZIRGPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichloropyridin-4-yl)-7-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,5-dichloropyridin-4-yl)-4-methyl-3H-1,3-benzodiazole
• Synonyms: 2-(3,5-dichloropyridin-4-yl)-7-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.21986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6111965
• LogD (pH = 7.4): 3.7852612
• Log P: 3.7881126
• Molar Refractivity: 82.564 cm^3
• Polarizability: 29.568724 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.82
• LOG S: -4.49
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1