5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 690544
• Molecular Formular: C14H20N6OS2
• Molecular Mass: 352.4782
• Monoisotopic Mass: 352.11400129
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C14H20N6OS2/c1-9-16-19-14(23-9)22-7-3-5-15-13(21)12-10-8-20(2)6-4-11(10)17-18-12/h3-8H2,1-2H3,(H,15,21)(H,17,18)
• InChIKey: XZGDCIXMWNXJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.032605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2691151
• LogD (pH = 7.4): 0.18053615
• Log P: 0.2885324
• Molar Refractivity: 96.1964 cm^3
• Polarizability: 35.008923 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: -0.02
• LOG S: -3.06
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6