N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 747332
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C16H19N3O4/c1-21-12-4-2-3-11(7-12)14-8-15(19-18-14)16(20)17-9-13-10-22-5-6-23-13/h2-4,7-8,13H,5-6,9-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: HPMHZNMGDZNQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.358994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9413669
• LogD (pH = 7.4): 0.93681234
• Log P: 0.94144285
• Molar Refractivity: 84.6136 cm^3
• Polarizability: 33.318302 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.19
• LOG S: -2.66
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5