3-(3-methoxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 405646
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N(CCC1CCCCO1)C
• InChI: InChI=1S/C19H25N3O3/c1-22(10-9-15-7-3-4-11-25-15)19(23)18-13-17(20-21-18)14-6-5-8-16(12-14)24-2/h5-6,8,12-13,15H,3-4,7,9-11H2,1-2H3,(H,20,21)
• InChIKey: BBJGHQZWZLNFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.33578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2938666
• LogD (pH = 7.4): 2.289062
• Log P: 2.2939453
• Molar Refractivity: 97.4432 cm^3
• Polarizability: 38.136475 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.5
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6