4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole

• ChemBase ID: 854526
• Molecular Formular: C16H13N5O3S
• Molecular Mass: 355.37112
• Monoisotopic Mass: 355.0739103
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H13N5O3S/c22-16(12-7-25-20-18-12)21-4-3-11-10(6-21)15(19-17-11)9-1-2-13-14(5-9)24-8-23-13/h1-2,5,7H,3-4,6,8H2,(H,17,19)
• InChIKey: BOHHJNCHKBLFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.068776
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.661888
• LogD (pH = 7.4): 1.6619793
• Log P: 1.6619806
• Molar Refractivity: 90.9844 cm^3
• Polarizability: 34.776123 Å^3
• Polar Surface Area: 93.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 0.81
• LOG S: -2.47
• Polar Surface Area: 93.23 Å^2