3-(2,5-dimethoxyphenyl)-1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase ID: 695505
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1nn2c(c1)CN(CC2)C)OC
• InChI: InChI=1S/C20H26N4O3/c1-22-8-9-24-15(13-22)10-18(21-24)20(25)23-7-6-14(12-23)17-11-16(26-2)4-5-19(17)27-3/h4-5,10-11,14H,6-9,12-13H2,1-3H3
• InChIKey: RODAJKFUQIAQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• Synonyms: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]carbonyl}-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8763117
• LogD (pH = 7.4): 1.3528508
• Log P: 1.3640532
• Molar Refractivity: 114.9464 cm^3
• Polarizability: 39.337746 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.87
• LOG S: -2.64
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 4