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

• ChemBase ID: 649646
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccc(cc1)OC)O)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H25N5O4/c1-22(2)19(27)23-8-9-24-15(12-23)10-14(21-24)11-20-18(26)17(25)13-4-6-16(28-3)7-5-13/h4-7,10,17,25H,8-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: ZRVNXYJXHIRCRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3070545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5807509
• LogD (pH = 7.4): -0.58072877
• Log P: -0.5807232
• Molar Refractivity: 114.0722 cm^3
• Polarizability: 39.316322 Å^3
• Polar Surface Area: 99.93 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: -0.23
• LOG S: -3.14
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5