2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase ID: 421240
• Molecular Formular: C18H25FN4O
• Molecular Mass: 332.4157032
• Monoisotopic Mass: 332.20123966
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCCn1nc(c(c1C)C)C)N(C)C
• InChI: InChI=1S/C18H25FN4O/c1-12-13(2)21-23(14(12)3)11-10-20-18(24)17(22(4)5)15-6-8-16(19)9-7-15/h6-9,17H,10-11H2,1-5H3,(H,20,24)
• InChIKey: QBXULNUIPCAPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(trimethylpyrazol-1-yl)ethyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(4-fluorophenyl)-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.680395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71199495
• LogD (pH = 7.4): 2.0882015
• Log P: 2.2379513
• Molar Refractivity: 105.1407 cm^3
• Polarizability: 35.457966 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6