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

• ChemBase ID: 632054
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)C(N)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C(N)C
• InChI: InChI=1S/C16H20N6O2/c1-11(17)16(24)21-6-7-22-13(10-21)8-14(20-22)15(23)19-9-12-4-2-3-5-18-12/h2-5,8,11H,6-7,9-10,17H2,1H3,(H,19,23)
• InChIKey: BTQZEQXZSMSACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6569164
• LogD (pH = 7.4): -2.0094826
• Log P: -0.9890532
• Molar Refractivity: 99.074 cm^3
• Polarizability: 33.604042 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.04
• LOG S: 0.14
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4