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

• ChemBase ID: 473548
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(nn2c(c1)CN(Cc1n3c(nc1C)scc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1c(C)nc2n1ccs2)N1CCCC1
• InChI: InChI=1S/C18H22N6OS/c1-13-16(23-8-9-26-18(23)19-13)12-21-6-7-24-14(11-21)10-15(20-24)17(25)22-4-2-3-5-22/h8-10H,2-7,11-12H2,1H3
• InChIKey: AEKPZVNGNXTTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66430116
• LogD (pH = 7.4): 0.774868
• Log P: 0.7764684
• Molar Refractivity: 123.9894 cm^3
• Polarizability: 37.74176 Å^3
• Polar Surface Area: 58.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.9
• LOG S: -2.67
• Polar Surface Area: 58.67 Å^2