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

• ChemBase ID: 622369
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C19H26N4OS/c1-15-3-6-18(7-4-15)25-12-11-22(2)19(24)8-5-16-13-17-14-20-9-10-23(17)21-16/h3-4,6-7,13,20H,5,8-12,14H2,1-2H3
• InChIKey: MCCMUOMPEBJVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.124085814
• LogD (pH = 7.4): 1.5497342
• Log P: 1.9882473
• Molar Refractivity: 115.3106 cm^3
• Polarizability: 40.0331 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: 1.52
• LOG S: -3.11
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7