2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase ID: 772272
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)NCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C18H23N5O3/c1-22(2)17(12-3-4-15-16(7-12)26-11-25-15)18(24)20-9-13-8-14-10-19-5-6-23(14)21-13/h3-4,7-8,17,19H,5-6,9-11H2,1-2H3,(H,20,24)
• InChIKey: IDNAGEWTRIAQKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0344515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3339927
• LogD (pH = 7.4): -0.363445
• Log P: 0.18517917
• Molar Refractivity: 107.0667 cm^3
• Polarizability: 37.389515 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.03
• LOG S: -3.09
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5