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

• ChemBase ID: 594825
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)COc1ccccc1
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C16H15N5O2S/c22-16(15-10-24-20-19-15)21-7-6-13-12(8-21)14(18-17-13)9-23-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18)
• InChIKey: IBGNJMZOYKTTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6539286
• LogD (pH = 7.4): 1.6539388
• Log P: 1.6539452
• Molar Refractivity: 91.0069 cm^3
• Polarizability: 33.481216 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.38
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4