2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]acetamide

• ChemBase ID: 829050
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCCCc1ncccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCCCCc1ccccn1
• InChI: InChI=1S/C16H23N5O/c1-11-14(12(2)21-20-11)15(17)16(22)19-10-6-4-8-13-7-3-5-9-18-13/h3,5,7,9,15H,4,6,8,10,17H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FMEGJPOOUCWWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(4-pyridin-2-ylbutyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.725617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7941668
• LogD (pH = 7.4): 0.09983031
• Log P: 0.39931798
• Molar Refractivity: 86.4977 cm^3
• Polarizability: 33.05929 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.33
• LOG S: -1.69
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7