5-(3-chloropyridine-4-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 528255
• Molecular Formular: C15H16ClN5O3
• Molecular Mass: 349.77224
• Monoisotopic Mass: 349.09416708
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(Cl)cncc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccncc1Cl
• InChI: InChI=1S/C15H16ClN5O3/c16-12-8-17-2-1-11(12)15(24)20-4-5-21-10(9-20)7-13(19-21)14(23)18-3-6-22/h1-2,7-8,22H,3-6,9H2,(H,18,23)
• InChIKey: GZPAXXIQPZDNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloropyridine-4-carbonyl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(3-chloropyridine-4-carbonyl)-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(3-chloroisonicotinoyl)-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018519
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6715968
• LogD (pH = 7.4): -0.6715166
• Log P: -0.67151546
• Molar Refractivity: 98.8976 cm^3
• Polarizability: 32.672222 Å^3
• Polar Surface Area: 100.35 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: -0.5
• LOG S: -2.64
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4