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

• ChemBase ID: 315610
• Molecular Formular: C21H22N6O3S
• Molecular Mass: 438.50278
• Monoisotopic Mass: 438.14740959
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)c1nsnc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nsnc1)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C21H22N6O3S/c28-20(17-12-22-31-24-17)26-7-6-18-16(14-26)19(21(29)25-8-10-30-11-9-25)23-27(18)13-15-4-2-1-3-5-15/h1-5,12H,6-11,13-14H2
• InChIKey: UZTWVMXESHAQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1128764
• LogD (pH = 7.4): 1.112877
• Log P: 1.112877
• Molar Refractivity: 128.3344 cm^3
• Polarizability: 42.949753 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.24
• LOG S: -2.96
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4