4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2,2-dimethyloxan-4-yl)-N-ethylbenzamide

• ChemBase ID: 735853
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C2CC(OCC2)(C)C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-6-24(20-11-12-27-22(4,5)14-20)21(26)19-9-7-18(8-10-19)15-25-17(3)13-16(2)23-25/h7-10,13,20H,6,11-12,14-15H2,1-5H3
• InChIKey: AJNLJHLNPMLVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2,2-dimethyloxan-4-yl)-N-ethylbenzamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7668803
• LogD (pH = 7.4): 2.7696137
• Log P: 2.7696486
• Molar Refractivity: 120.4681 cm^3
• Polarizability: 41.380405 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.64
• LOG S: -4.15
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5