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

• ChemBase ID: 674297
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H21N5O3S/c1-25-17(24)13-8-12-10-21(6-7-22(12)19-13)16(23)14-9-18-15(26-14)11-20-4-2-3-5-20/h8-9H,2-7,10-11H2,1H3
• InChIKey: VRRVMKVTQGSIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47840688
• LogD (pH = 7.4): 0.52007157
• Log P: 0.57296777
• Molar Refractivity: 108.4108 cm^3
• Polarizability: 36.702374 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.69
• LOG S: -2.53
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5