methyl 5-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 712507
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCn2c(C1)cc(n2)C(=O)OC)C
• InChI: InChI=1S/C15H19N5O3S/c1-4-16-15-17-9(2)12(24-15)13(21)19-5-6-20-10(8-19)7-11(18-20)14(22)23-3/h7H,4-6,8H2,1-3H3,(H,16,17)
• InChIKey: OWAAWLFAUWKCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.335794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.79763335
• LogD (pH = 7.4): 0.7978111
• Log P: 0.79781336
• Molar Refractivity: 102.0073 cm^3
• Polarizability: 33.309345 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.31
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5