3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[3-(pyridin-3-yl)phenyl]propanamide

• ChemBase ID: 833000
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccnc1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H21N5O/c26-20(7-6-18-12-19-14-22-9-10-25(19)24-18)23-17-5-1-3-15(11-17)16-4-2-8-21-13-16/h1-5,8,11-13,22H,6-7,9-10,14H2,(H,23,26)
• InChIKey: HJAOJWHBLXUFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[3-(pyridin-3-yl)phenyl]propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-[3-(pyridin-3-yl)phenyl]propanamide
• Synonyms: N-[3-(3-pyridinyl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.016392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6428576
• LogD (pH = 7.4): 1.0887041
• Log P: 1.5280186
• Molar Refractivity: 112.8593 cm^3
• Polarizability: 39.753353 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.44
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5