1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carbonyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase ID: 445429
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H20N4O5/c1-19-17(23)11-4-5-22(8-11)18(24)14-6-12(20-21-14)9-25-13-2-3-15-16(7-13)27-10-26-15/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: BEIBYPHDAMPCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.083313
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.27247956
• LogD (pH = 7.4): 0.27161434
• Log P: 0.2724919
• Molar Refractivity: 95.3112 cm^3
• Polarizability: 36.198864 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.4
• LOG S: -2.03
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 5