4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,N-dimethylbenzamide

• ChemBase ID: 470335
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(c([nH]nc1C)C)CCc1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CCc1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C16H21N3O/c1-11-15(12(2)18-17-11)10-7-13-5-8-14(9-6-13)16(20)19(3)4/h5-6,8-9H,7,10H2,1-4H3,(H,17,18)
• InChIKey: NSAIJVOGOXSMLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,N-dimethylbenzamide
• Synonyms: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.389107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.438982
• LogD (pH = 7.4): 2.4426692
• Log P: 2.4427164
• Molar Refractivity: 82.6966 cm^3
• Polarizability: 30.293959 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -2.83
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4