2-{[2-(3,4-dimethylphenoxy)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 679143
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c12n(nc(c1)CNC(=O)COc1cc(c(cc1)C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(COc1ccc(c(c1)C)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-5-6-18(9-15(14)2)28-13-19(26)21-11-16-10-17-12-24(20(27)23(3)4)7-8-25(17)22-16/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,21,26)
• InChIKey: OVEZWNYDQGJVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3,4-dimethylphenoxy)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: 2-{[2-(3,4-dimethylphenoxy)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: 2-({[(3,4-dimethylphenoxy)acetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0014855
• LogD (pH = 7.4): 1.001512
• Log P: 1.001513
• Molar Refractivity: 117.5934 cm^3
• Polarizability: 40.355835 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.12
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5