ethyl 3-{2-[4-(2H-1,3-benzodioxole-5-amido)-1H-pyrazol-1-yl]acetamido}-5-methylhexanoate

• ChemBase ID: 553613
• Molecular Formular: C22H28N4O6
• Molecular Mass: 444.48092
• Monoisotopic Mass: 444.20088464
• SMILES: n1(ncc(c1)NC(=O)c1cc2c(OCO2)cc1)CC(=O)NC(CC(=O)OCC)CC(C)C
• Canonical SMILES: CCOC(=O)CC(NC(=O)Cn1ncc(c1)NC(=O)c1ccc2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C22H28N4O6/c1-4-30-21(28)9-16(7-14(2)3)24-20(27)12-26-11-17(10-23-26)25-22(29)15-5-6-18-19(8-15)32-13-31-18/h5-6,8,10-11,14,16H,4,7,9,12-13H2,1-3H3,(H,24,27)(H,25,29)
• InChIKey: ACNOZPYIPFHIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{2-[4-(2H-1,3-benzodioxole-5-amido)-1H-pyrazol-1-yl]acetamido}-5-methylhexanoate
• IUPAC Traditional name: ethyl 3-{2-[4-(2H-1,3-benzodioxole-5-amido)pyrazol-1-yl]acetamido}-5-methylhexanoate
• Synonyms: ethyl 3-[({4-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1H-pyrazol-1-yl}acetyl)amino]-5-methylhexanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.499397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8993073
• LogD (pH = 7.4): 1.8993236
• Log P: 1.8993242
• Molar Refractivity: 127.4594 cm^3
• Polarizability: 44.53401 Å^3
• Polar Surface Area: 120.78 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.78
• LOG S: -5.14
• Polar Surface Area: 120.78 Å^2
• Rotatable Bonds: 8