N-(2-methylpropyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(thiophen-3-ylmethyl)propanamide

• ChemBase ID: 604748
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCc1nn2c(c1)CNCC2)Cc1cscc1)C
• InChI: InChI=1S/C18H26N4OS/c1-14(2)11-21(12-15-5-8-24-13-15)18(23)4-3-16-9-17-10-19-6-7-22(17)20-16/h5,8-9,13-14,19H,3-4,6-7,10-12H2,1-2H3
• InChIKey: BJZAPUAXPHHQBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(thiophen-3-ylmethyl)propanamide
• Synonyms: N-isobutyl-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(3-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05854164
• LogD (pH = 7.4): 1.6152785
• Log P: 2.0537915
• Molar Refractivity: 108.6809 cm^3
• Polarizability: 37.558575 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -2.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7