5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 418568
• Molecular Formular: C19H18ClN5O
• Molecular Mass: 367.83212
• Monoisotopic Mass: 367.1199879
• SMILES: c1(nn2c(c1)CN(Cc1cnc(Cl)cc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Clc1ccc(cn1)CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H18ClN5O/c20-18-7-6-14(11-21-18)12-24-8-9-25-16(13-24)10-17(23-25)19(26)22-15-4-2-1-3-5-15/h1-7,10-11H,8-9,12-13H2,(H,22,26)
• InChIKey: BCDOKNGIIDWWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(6-chloropyridin-3-yl)methyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.550901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8566415
• LogD (pH = 7.4): 2.8991635
• Log P: 2.8997364
• Molar Refractivity: 114.8959 cm^3
• Polarizability: 38.465332 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.39
• LOG S: -3.92
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4