N-(pyridin-2-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 327478
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]ccc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1ccc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C18H18N6O2/c25-17(21-11-13-4-1-2-6-19-13)16-10-14-12-23(8-9-24(14)22-16)18(26)15-5-3-7-20-15/h1-7,10,20H,8-9,11-12H2,(H,21,25)
• InChIKey: CERWSGAWEPKVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-(pyridin-2-ylmethyl)-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.517198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20240246
• LogD (pH = 7.4): 0.22014053
• Log P: 0.2203721
• Molar Refractivity: 106.5272 cm^3
• Polarizability: 35.487545 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -1.68
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4