N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

• ChemBase ID: 679178
• Molecular Formular: C15H22N6OS2
• Molecular Mass: 366.50478
• Monoisotopic Mass: 366.12965135
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)Nc1sc(nn1)SCC)C(C)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C15H22N6OS2/c1-4-23-15-20-19-14(24-15)16-12(22)8-21-6-5-11-10(7-21)13(9(2)3)18-17-11/h9H,4-8H2,1-3H3,(H,17,18)(H,16,19,22)
• InChIKey: QVFMQADQRBAOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC Traditional name: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}acetamide
• Synonyms: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.08904
• LogD (pH = 7.4): 2.258734
• Log P: 2.2619855
• Molar Refractivity: 101.5749 cm^3
• Polarizability: 37.041576 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -3.94
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6