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

• ChemBase ID: 772300
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(nn2c(c1)CN(c1c(C#N)ccc(n1)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H19N7O/c1-14-5-6-15(11-21)19(24-14)26-8-9-27-17(13-26)10-18(25-27)20(28)23-12-16-4-2-3-7-22-16/h2-7,10H,8-9,12-13H2,1H3,(H,23,28)
• InChIKey: DXURKTICIJITAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.901379
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3727314
• LogD (pH = 7.4): 1.3945067
• Log P: 1.3947898
• Molar Refractivity: 115.9174 cm^3
• Polarizability: 38.679253 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 99.73 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -1.88