N-phenyl-5-[3-(pyridin-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 707562
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1cnccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CCc1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-20(9-8-16-5-4-10-22-14-16)25-11-12-26-18(15-25)13-19(24-26)21(28)23-17-6-2-1-3-7-17/h1-7,10,13-14H,8-9,11-12,15H2,(H,23,28)
• InChIKey: OGFBISPEXVJGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[3-(pyridin-3-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-[3-(pyridin-3-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-phenyl-5-(3-pyridin-3-ylpropanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5484085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7649322
• LogD (pH = 7.4): 1.8555192
• Log P: 1.8568443
• Molar Refractivity: 118.0113 cm^3
• Polarizability: 39.98144 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -1.13
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5