N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 711399
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C19H23N7O/c1-24-9-10-26-16(13-24)11-17(23-26)19(27)22-15-4-7-25(8-5-15)18-14(12-20)3-2-6-21-18/h2-3,6,11,15H,4-5,7-10,13H2,1H3,(H,22,27)
• InChIKey: QGCIIUSOPPNPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.690717
• Log P: 0.7019531
• Molar Refractivity: 114.8435 cm^3
• Polarizability: 38.228687 Å^3
• Polar Surface Area: 90.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.166734
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21270564

供应商提供(Chembridge)

• Log P: 0.23
• LOG S: -3.64
• Polar Surface Area: 90.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1