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

• ChemBase ID: 481781
• Molecular Formular: C19H26N6O2S
• Molecular Mass: 402.51374
• Monoisotopic Mass: 402.1837951
• SMILES: c12c(nn(c1CCN(C(=O)c1nnsc1)C2)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1csnn1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C19H26N6O2S/c1-12(2)9-25-16-7-8-24(19(27)15-11-28-23-21-15)10-14(16)17(22-25)18(26)20-13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,20,26)
• InChIKey: CWHHAVKYCBOYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.59
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 1.36

JChem

• Molar Refractivity: 119.4298 cm^3
• Polarizability: 40.007786 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.105563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1885185
• LogD (pH = 7.4): 2.1885192
• Log P: 2.1885192