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

• ChemBase ID: 361188
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(C(C(=O)N(Cc2sccc2)CCOC)N)c([nH]nc1C)C
• Canonical SMILES: COCCN(C(=O)C(c1c(C)n[nH]c1C)N)Cc1cccs1
• InChI: InChI=1S/C15H22N4O2S/c1-10-13(11(2)18-17-10)14(16)15(20)19(6-7-21-3)9-12-5-4-8-22-12/h4-5,8,14H,6-7,9,16H2,1-3H3,(H,17,18)
• InChIKey: PEEXLFQRZCOUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.92789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1989838
• LogD (pH = 7.4): 0.3656111
• Log P: 0.6548578
• Molar Refractivity: 87.9515 cm^3
• Polarizability: 33.406933 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.63
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7