3-(1-{5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}-N-methylformamido)-N-methylpropanamide

• ChemBase ID: 396042
• Molecular Formular: C17H20N4O5
• Molecular Mass: 360.3645
• Monoisotopic Mass: 360.14336976
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H20N4O5/c1-18-16(22)5-6-21(2)17(23)13-7-11(19-20-13)9-24-12-3-4-14-15(8-12)26-10-25-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: IPVNKWHUUWHFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.087975
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2030263
• LogD (pH = 7.4): 0.20217031
• Log P: 0.2030385
• Molar Refractivity: 92.4683 cm^3
• Polarizability: 35.082592 Å^3
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.19
• LOG S: -2.12
• Polar Surface Area: 105.78 Å^2
• Rotatable Bonds: 7