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

• ChemBase ID: 485798
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H20N6O3/c26-10-7-22-18(27)16-11-13-12-24(8-9-25(13)23-16)19(28)15-4-2-1-3-14(15)17-20-5-6-21-17/h1-6,11,26H,7-10,12H2,(H,20,21)(H,22,27)
• InChIKey: VRDJFRMMAIRAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.344805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7170982
• LogD (pH = 7.4): -0.17051862
• Log P: -0.1515875
• Molar Refractivity: 124.3061 cm^3
• Polarizability: 38.627914 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.13
• LOG S: -3.17
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 5