5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 419593
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-19(5-6-23(2)11-19)10-20-18(24)15-7-13(21-22-15)9-25-14-3-4-16-17(8-14)27-12-26-16/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: QRPARJCSEKDSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134215
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6617025
• LogD (pH = 7.4): 0.013411361
• Log P: 1.0447165
• Molar Refractivity: 99.9809 cm^3
• Polarizability: 38.28155 Å^3
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -2.62
• Polar Surface Area: 88.71 Å^2
• Rotatable Bonds: 6