2-(4-chloro-1-methyl-1H-pyrazol-3-yl)-7-methyl-1H-1,3-benzodiazole

• ChemBase ID: 776622
• Molecular Formular: C12H11ClN4
• Molecular Mass: 246.69554
• Monoisotopic Mass: 246.06722405
• SMILES: c1(c2c(cn(n2)C)Cl)[nH]c2c(n1)cccc2C
• Canonical SMILES: Cn1cc(c(n1)c1nc2c([nH]1)c(C)ccc2)Cl
• InChI: InChI=1S/C12H11ClN4/c1-7-4-3-5-9-10(7)15-12(14-9)11-8(13)6-17(2)16-11/h3-6H,1-2H3,(H,14,15)
• InChIKey: BZFDQOOHRNGAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.267877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.186201
• LogD (pH = 7.4): 3.2145529
• Log P: 3.2154508
• Molar Refractivity: 88.4475 cm^3
• Polarizability: 27.16564 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: 3.21
• LOG S: -3.75
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1