2-[3,5-dimethyl-4-(7-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 827845
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(c2c(nn(c2C)CCO)C)[nH]c2c(n1)cccc2C
• Canonical SMILES: OCCn1nc(c(c1C)c1[nH]c2c(n1)cccc2C)C
• InChI: InChI=1S/C15H18N4O/c1-9-5-4-6-12-14(9)17-15(16-12)13-10(2)18-19(7-8-20)11(13)3/h4-6,20H,7-8H2,1-3H3,(H,16,17)
• InChIKey: KQJFUCQMVZHYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethyl-4-(7-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3,5-dimethyl-4-(4-methyl-3H-1,3-benzodiazol-2-yl)pyrazol-1-yl]ethanol
• Synonyms: 2-[3,5-dimethyl-4-(7-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6683812
• LogD (pH = 7.4): 1.8631264
• Log P: 1.8663852
• Molar Refractivity: 100.0482 cm^3
• Polarizability: 31.248844 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -2.64
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 3