methyl 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-6-carboxylate

• ChemBase ID: 473935
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(c2nc3c([nH]2)cc(C(=O)OC)cc3)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)c1[nH]c2c(n1)ccc(c2)C(=O)OC)C
• InChI: InChI=1S/C16H18N4O3/c1-9-14(10(2)20(19-9)6-7-21)15-17-12-5-4-11(16(22)23-3)8-13(12)18-15/h4-5,8,21H,6-7H2,1-3H3,(H,17,18)
• InChIKey: LDSRJRLQAIQRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-1,3-benzodiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]-3H-1,3-benzodiazole-5-carboxylate
• Synonyms: methyl 2-[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1H-benzimidazole-6-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.175225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3326651
• LogD (pH = 7.4): 1.349799
• Log P: 1.3564408
• Molar Refractivity: 107.0323 cm^3
• Polarizability: 33.89723 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -2.62
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5