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

• ChemBase ID: 440953
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(nn2c(c1)CN(Cc1c(c(OC)ccc1)OC)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-18-7-5-6-15(19(18)27-2)13-22-10-11-24-16(14-22)12-17(21-24)20(25)23-8-3-4-9-23/h5-7,12H,3-4,8-11,13-14H2,1-2H3
• InChIKey: JBBMQNBHHWTPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4380062
• LogD (pH = 7.4): 1.5874687
• Log P: 1.5897496
• Molar Refractivity: 114.9924 cm^3
• Polarizability: 39.33874 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -3.0
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5