N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 754024
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)C)O)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-4-5-14(10-17(13)25)19(27)23-8-9-24-15(12-23)11-16(21-24)18(26)20-6-7-22(2)3/h4-5,10-11,25H,6-9,12H2,1-3H3,(H,20,26)
• InChIKey: FIQWRRQUMRKKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-(3-hydroxy-4-methylbenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.024548
• LogD (pH = 7.4): -0.28191075
• Log P: 0.5306307
• Molar Refractivity: 114.9986 cm^3
• Polarizability: 38.494976 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.31
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5