2-(5-methyl-1H-pyrazol-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase ID: 431406
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1(CC(=O)NC(Cc2[nH]nc(c2)C)C)nccc1C
• Canonical SMILES: CC(NC(=O)Cn1nccc1C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C13H19N5O/c1-9(6-12-7-10(2)16-17-12)15-13(19)8-18-11(3)4-5-14-18/h4-5,7,9H,6,8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: SXXXHKQPVVJPRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(5-methylpyrazol-1-yl)acetamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.05029916
• LogD (pH = 7.4): 0.051926326
• Log P: 0.051947124
• Molar Refractivity: 84.9678 cm^3
• Polarizability: 27.493454 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.626621
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 0.58
• LOG S: -1.6
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2