5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 556811
• Molecular Formular: C18H17N5O4
• Molecular Mass: 367.35868
• Monoisotopic Mass: 367.12805405
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)Cc1ccncn1
• InChI: InChI=1S/C18H17N5O4/c1-23(8-12-4-5-19-10-20-12)18(24)15-6-13(21-22-15)9-25-14-2-3-16-17(7-14)27-11-26-16/h2-7,10H,8-9,11H2,1H3,(H,21,22)
• InChIKey: LZMYQYGOMVRMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(4-pyrimidinylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081027
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.95370835
• LogD (pH = 7.4): 0.9528612
• Log P: 0.95374364
• Molar Refractivity: 95.7201 cm^3
• Polarizability: 36.1176 Å^3
• Polar Surface Area: 102.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.4
• LOG S: -2.51
• Polar Surface Area: 102.46 Å^2
• Rotatable Bonds: 6