N-(3-methoxy-2,2-dimethylpropyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 864623
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: c1(c(nn(c1C)C)C)C(=O)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)c1c(C)nn(c1C)C)(C)C
• InChI: InChI=1S/C13H23N3O2/c1-9-11(10(2)16(5)15-9)12(17)14-7-13(3,4)8-18-6/h7-8H2,1-6H3,(H,14,17)
• InChIKey: BILMVZODQYEHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxy-2,2-dimethylpropyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(3-methoxy-2,2-dimethylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide
• Synonyms: N-(3-methoxy-2,2-dimethylpropyl)-1,3,5-trimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846042
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7905204
• LogD (pH = 7.4): 0.79100674
• Log P: 0.7910131
• Molar Refractivity: 83.3459 cm^3
• Polarizability: 27.019823 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -1.96
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5