3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-chloro-1,2-dihydropyridin-2-one

• ChemBase ID: 836534
• Molecular Formular: C19H17ClN4O2
• Molecular Mass: 368.81688
• Monoisotopic Mass: 368.10400348
• SMILES: c1(C(=O)N2Cc3n(nc(c3)Cc3ccccc3)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C19H17ClN4O2/c20-14-9-17(18(25)21-11-14)19(26)23-6-7-24-16(12-23)10-15(22-24)8-13-4-2-1-3-5-13/h1-5,9-11H,6-8,12H2,(H,21,25)
• InChIKey: CXAFOWKQTJERQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-chloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-chloro-1H-pyridin-2-one
• Synonyms: 3-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-5-chloropyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.23714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6192774
• LogD (pH = 7.4): 1.6140733
• Log P: 1.6196303
• Molar Refractivity: 111.1893 cm^3
• Polarizability: 37.399094 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.24
• LOG S: -3.4
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3