5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 486320
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCO2)NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C20H20N4O3/c1-12(14-7-8-15-16(11-14)27-10-9-26-15)22-20(25)18-17(19(21)24-23-18)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,22,25)(H3,21,23,24)
• InChIKey: NHFOFTXQRPJUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.349372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2993205
• LogD (pH = 7.4): 2.2993195
• Log P: 2.2993677
• Molar Refractivity: 102.4272 cm^3
• Polarizability: 39.641407 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.87
• LOG S: -3.45
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 4