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

• ChemBase ID: 660264
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)CC1CCCCO1
• InChI: InChI=1S/C19H23N3O5/c1-22(10-15-4-2-3-7-24-15)19(23)16-8-13(20-21-16)11-25-14-5-6-17-18(9-14)27-12-26-17/h5-6,8-9,15H,2-4,7,10-12H2,1H3,(H,20,21)
• InChIKey: BNRHEKACFYPBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.085746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9344544
• LogD (pH = 7.4): 1.9335941
• Log P: 1.9344667
• Molar Refractivity: 97.8211 cm^3
• Polarizability: 37.478462 Å^3
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -3.29
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 6