2-ethyl-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 690693
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CCc1nc(c(s1)C(=O)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C14H19N5OS/c1-3-12-17-9(2)13(21-12)14(20)16-7-10-6-11-8-15-4-5-19(11)18-10/h6,15H,3-5,7-8H2,1-2H3,(H,16,20)
• InChIKey: ILZUMBBUUVNZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3-thiazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.0922065
• Log P: 0.3343952
• Molar Refractivity: 92.835 cm^3
• Polarizability: 30.843975 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.721642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7606018

供应商提供(Chembridge)

• Log P: -0.09
• LOG S: -2.66
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2