3-(2-chlorophenyl)-5-methyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2-oxazole-4-carboxamide

• ChemBase ID: 472048
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(c(C(=O)NCc2nn3c(c2)CNCC3)c(on1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18ClN5O2/c1-11-16(17(23-26-11)14-4-2-3-5-15(14)19)18(25)21-9-12-8-13-10-20-6-7-24(13)22-12/h2-5,8,20H,6-7,9-10H2,1H3,(H,21,25)
• InChIKey: IIFQNQINIUARSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3055056
• LogD (pH = 7.4): 1.3628181
• Log P: 1.7894193
• Molar Refractivity: 110.3441 cm^3
• Polarizability: 38.24604 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -2.22
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4