N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 396634
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H16N6OS/c1-21-5-4-11-10(8-21)14(18-17-11)15(22)16-7-9-2-3-12-13(6-9)20-23-19-12/h2-3,6H,4-5,7-8H2,1H3,(H,16,22)(H,17,18)
• InChIKey: LQVUIZYZLXKFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.008373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3693938
• LogD (pH = 7.4): 1.079819
• Log P: 1.186321
• Molar Refractivity: 90.2837 cm^3
• Polarizability: 33.971294 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -3.02
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3