1-[5-(1,4-dioxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine

• ChemBase ID: 520185
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCOC1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)C1COCCO1
• InChI: InChI=1S/C16H22N4O4/c21-15(18-3-1-2-4-18)13-9-12-10-19(5-6-20(12)17-13)16(22)14-11-23-7-8-24-14/h9,14H,1-8,10-11H2
• InChIKey: JDHVFXMJNZCCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1,4-dioxane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• IUPAC Traditional name: 1-[5-(1,4-dioxane-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]pyrrolidine
• Synonyms: 5-(1,4-dioxan-2-ylcarbonyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.044718
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.77315325
• LogD (pH = 7.4): -0.77315235
• Log P: -0.77315235
• Molar Refractivity: 96.9978 cm^3
• Polarizability: 32.60515 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.14
• LOG S: -1.98
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 2