N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 780394
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19N3O3/c1-2-3-12-9-13(19-18-12)16(20)17-7-6-11-4-5-14-15(8-11)22-10-21-14/h4-5,8-9H,2-3,6-7,10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: QOBNWVYQVZIGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1844416
• LogD (pH = 7.4): 2.182898
• Log P: 2.1845899
• Molar Refractivity: 82.5519 cm^3
• Polarizability: 31.185555 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -2.96
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6