2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase ID: 459053
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: c1(C(C(=O)N(Cc2cscc2)CCCC)N)c([nH]nc1C)C
• Canonical SMILES: CCCCN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1ccsc1
• InChI: InChI=1S/C16H24N4OS/c1-4-5-7-20(9-13-6-8-22-10-13)16(21)15(17)14-11(2)18-19-12(14)3/h6,8,10,15H,4-5,7,9,17H2,1-3H3,(H,18,19)
• InChIKey: JGFLIEXCIFDMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• Synonyms: 2-amino-N-butyl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3-thienylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927891
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.039397568
• LogD (pH = 7.4): 1.6040179
• Log P: 1.8932929
• Molar Refractivity: 90.9975 cm^3
• Polarizability: 34.527687 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -3.71
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 7