5,6-dichloro-2-(1,3-dimethyl-1H-pyrazol-5-yl)-1H-1,3-benzodiazole

• ChemBase ID: 845059
• Molecular Formular: C12H10Cl2N4
• Molecular Mass: 281.1406
• Monoisotopic Mass: 280.0282517
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)Cl)Cl)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)c1[nH]c2c(n1)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C12H10Cl2N4/c1-6-3-11(18(2)17-6)12-15-9-4-7(13)8(14)5-10(9)16-12/h3-5H,1-2H3,(H,15,16)
• InChIKey: WUXRVFZASHLQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2-(1,3-dimethyl-1H-pyrazol-5-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dichloro-2-(2,5-dimethylpyrazol-3-yl)-1H-1,3-benzodiazole
• Synonyms: 5,6-dichloro-2-(1,3-dimethyl-1H-pyrazol-5-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.619692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9360507
• LogD (pH = 7.4): 2.970898
• Log P: 2.971595
• Molar Refractivity: 93.0521 cm^3
• Polarizability: 29.008865 Å^3
• Polar Surface Area: 46.5 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: 3.84
• LOG S: -4.53
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1