1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 446153
• Molecular Formular: C24H23N7O2S
• Molecular Mass: 473.55012
• Monoisotopic Mass: 473.16339401
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nsnc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nsnc1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C24H23N7O2S/c32-23(26-14-18-8-4-5-11-25-18)22-19-16-30(24(33)20-15-27-34-29-20)12-10-21(19)31(28-22)13-9-17-6-2-1-3-7-17/h1-8,11,15H,9-10,12-14,16H2,(H,26,32)
• InChIKey: OWJJNTWCUNPXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9666657
• LogD (pH = 7.4): 1.9844037
• Log P: 1.9846351
• Molar Refractivity: 141.0517 cm^3
• Polarizability: 47.862488 Å^3
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.18
• LOG S: -6.49
• Polar Surface Area: 105.9 Å^2
• Rotatable Bonds: 7