2-chloro-5-(piperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase ID: 419970
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H24ClN5O/c20-18-5-4-15(24-7-2-1-3-8-24)11-17(18)19(26)22-12-14-10-16-13-21-6-9-25(16)23-14/h4-5,10-11,21H,1-3,6-9,12-13H2,(H,22,26)
• InChIKey: VELNACCLWCXNBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(piperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC Traditional name: 2-chloro-5-(piperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• Synonyms: 2-chloro-5-piperidin-1-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.046490982
• LogD (pH = 7.4): 1.7239282
• Log P: 2.150647
• Molar Refractivity: 115.5588 cm^3
• Polarizability: 39.14638 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.71
• LOG S: -2.63
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4