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

• ChemBase ID: 735677
• Molecular Formular: C16H14ClN5O2S
• Molecular Mass: 375.83266
• Monoisotopic Mass: 375.05567339
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OCc1n[nH]c2c1CN(CC2)C(=O)c1csnn1
• InChI: InChI=1S/C16H14ClN5O2S/c17-10-2-1-3-11(6-10)24-8-14-12-7-22(5-4-13(12)18-19-14)16(23)15-9-25-21-20-15/h1-3,6,9H,4-5,7-8H2,(H,18,19)
• InChIKey: CQXIDBCVHMROOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC Traditional name: 4-[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• Synonyms: 3-[(3-chlorophenoxy)methyl]-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): 2.2579732
• LogD (pH = 7.4): 2.2579834
• Log P: 2.25799
• Molar Refractivity: 95.8117 cm^3
• Polarizability: 35.41319 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: 1.67
• LOG S: -3.36
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4