2-{[2-(4-chloro-1H-pyrazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 581774
• Molecular Formular: C15H20ClN7O2
• Molecular Mass: 365.818
• Monoisotopic Mass: 365.1367006
• SMILES: c12n(nc(c1)CNC(=O)Cn1ncc(c1)Cl)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H20ClN7O2/c1-20(2)15(25)21-3-4-23-13(9-21)5-12(19-23)7-17-14(24)10-22-8-11(16)6-18-22/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,24)
• InChIKey: RXFYNIRGIZGDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chloro-1H-pyrazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[2-(4-chloropyrazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-({[(4-chloro-1H-pyrazol-1-yl)acetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.478738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8357937
• LogD (pH = 7.4): -0.83575743
• Log P: -0.83575374
• Molar Refractivity: 114.756 cm^3
• Polarizability: 34.971912 Å^3
• Polar Surface Area: 88.29 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: -0.62
• LOG S: -2.65
• Polar Surface Area: 88.29 Å^2
• Rotatable Bonds: 4