N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 714994
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1c(noc1CN(C(=O)CCc1nn2c(c1)CNCC2)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N7O2/c1-24(12-16-21-18(23-27-16)13-3-2-6-19-10-13)17(26)5-4-14-9-15-11-20-7-8-25(15)22-14/h2-3,6,9-10,20H,4-5,7-8,11-12H2,1H3
• InChIKey: AVQJGFDTEBGMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0747857
• LogD (pH = 7.4): -0.387182
• Log P: 0.051514514
• Molar Refractivity: 121.0282 cm^3
• Polarizability: 37.90642 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1
• Log P: -0.3
• LOG S: -2.93