2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

• ChemBase ID: 711654
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c1(C(C(=O)N(CCCc2c([nH]nc2C)C)C)N)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)C(c1c(C)[nH]nc1C)N)CCCc1c(C)[nH]nc1C
• InChI: InChI=1S/C16H26N6O/c1-9-13(10(2)19-18-9)7-6-8-22(5)16(23)15(17)14-11(3)20-21-12(14)4/h15H,6-8,17H2,1-5H3,(H,18,19)(H,20,21)
• InChIKey: PQRIXJWHLZUVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741433
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7006724
• LogD (pH = 7.4): -0.13235323
• Log P: 0.15729733
• Molar Refractivity: 92.8027 cm^3
• Polarizability: 34.37347 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.06
• LOG S: -2.43
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 6