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

• ChemBase ID: 713588
• Molecular Formular: C16H17N9O2
• Molecular Mass: 367.36528
• Monoisotopic Mass: 367.15052083
• SMILES: c1(nn2c(c1)CN(C(=O)Cn1nnnc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)Cn1cnnn1
• InChI: InChI=1S/C16H17N9O2/c26-15(10-24-11-19-21-22-24)23-5-6-25-13(9-23)7-14(20-25)16(27)18-8-12-3-1-2-4-17-12/h1-4,7,11H,5-6,8-10H2,(H,18,27)
• InChIKey: ZQTPCQGYFUHUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901248
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5976166
• LogD (pH = 7.4): -1.5798782
• Log P: -1.5796468
• Molar Refractivity: 118.1959 cm^3
• Polarizability: 35.001106 Å^3
• Polar Surface Area: 123.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.31
• LOG S: 0.08
• Polar Surface Area: 123.72 Å^2
• Rotatable Bonds: 5