2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 523026
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC(Cn1nc(cc1C)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC(Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C17H28N6O/c1-7-22-15(6)17(14(5)21-22)19-16(24)9-18-12(3)10-23-13(4)8-11(2)20-23/h8,12,18H,7,9-10H2,1-6H3,(H,19,24)
• InChIKey: KCZBNHONTUMZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8756269
• LogD (pH = 7.4): -0.16048723
• Log P: 0.8120937
• Molar Refractivity: 119.6009 cm^3
• Polarizability: 36.04958 Å^3
• Polar Surface Area: 76.77 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: 0.17
• LOG S: -3.08
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7