N-(2H-1,3-benzodioxol-5-ylmethyl)-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 569580
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)Cc2ccncc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O3/c1-2-3-17-11-18(24-23-17)21(26)25(12-15-6-8-22-9-7-15)13-16-4-5-19-20(10-16)28-14-27-19/h4-11H,2-3,12-14H2,1H3,(H,23,24)
• InChIKey: SPJJUGMDLXKBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-propyl-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-propyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.758784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5166647
• LogD (pH = 7.4): 2.6229339
• Log P: 2.6264052
• Molar Refractivity: 105.1493 cm^3
• Polarizability: 39.86196 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -2.96
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7