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

• ChemBase ID: 332581
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(C(=O)N(C(c2cc3c(OCCO3)cc2)C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C22H23N3O4/c1-15(16-8-9-20-21(12-16)28-11-10-27-20)25(2)22(26)19-13-17(23-24-19)14-29-18-6-4-3-5-7-18/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: VVDHQJIYAIBXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.102244
• LogD (pH = 7.4): 3.1013691
• Log P: 3.1022563
• Molar Refractivity: 109.1873 cm^3
• Polarizability: 41.521572 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -4.91
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 6