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

• ChemBase ID: 784629
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1sc(nn1)OC)CC2
• Canonical SMILES: COc1nnc(s1)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C16H22N6O2S/c1-24-16-19-18-15(25-16)10-21-6-7-22-13(9-21)8-12(20-22)4-5-14(23)17-11-2-3-11/h8,11H,2-7,9-10H2,1H3,(H,17,23)
• InChIKey: GQZZMXMYZHCZNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.209769
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.01905424
• LogD (pH = 7.4): 0.028650384
• Log P: 0.028774118
• Molar Refractivity: 106.0348 cm^3
• Polarizability: 35.880383 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.04
• LOG S: -3.12
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7