methyl 1-methyl-2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 851219
• Molecular Formular: C13H12N4O2
• Molecular Mass: 256.25998
• Monoisotopic Mass: 256.09602564
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)c1n[nH]cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)c1n[nH]cc1
• InChI: InChI=1S/C13H12N4O2/c1-17-11-4-3-8(13(18)19-2)7-10(11)15-12(17)9-5-6-14-16-9/h3-7H,1-2H3,(H,14,16)
• InChIKey: LMIWSHHAPMDUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 1-methyl-2-(1H-pyrazol-3-yl)-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 1-methyl-2-(1H-pyrazol-3-yl)-1H-benzimidazole-5-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2007654
• LogD (pH = 7.4): 2.2014525
• Log P: 2.2014616
• Molar Refractivity: 80.3075 cm^3
• Polarizability: 27.915087 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.93
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3