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

• ChemBase ID: 514524
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N(C(c1cnccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1cc2n(n1)CCN(C2)Cc1ccccc1)C)c1cccnc1
• InChI: InChI=1S/C22H25N5O/c1-17(19-9-6-10-23-14-19)25(2)22(28)21-13-20-16-26(11-12-27(20)24-21)15-18-7-4-3-5-8-18/h3-10,13-14,17H,11-12,15-16H2,1-2H3
• InChIKey: PBSMQXMDBCALEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7900542
• LogD (pH = 7.4): 2.4073842
• Log P: 2.4226704
• Molar Refractivity: 121.3995 cm^3
• Polarizability: 41.86813 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -2.34
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5