5-[2-(azocan-1-yl)acetyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 579256
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)CN1CCCCCCC1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C18H29N5O3/c24-11-6-19-18(26)16-12-15-13-22(9-10-23(15)20-16)17(25)14-21-7-4-2-1-3-5-8-21/h12,24H,1-11,13-14H2,(H,19,26)
• InChIKey: UQDZYAPXSLCICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0877419
• LogD (pH = 7.4): -1.3246965
• Log P: -0.28106022
• Molar Refractivity: 110.3522 cm^3
• Polarizability: 37.703266 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.76
• LOG S: -2.5
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5