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

• ChemBase ID: 345924
• Molecular Formular: C21H24N6O2S
• Molecular Mass: 424.51926
• Monoisotopic Mass: 424.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cncs1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H24N6O2S/c1-14(2)11-27-17-5-7-26(21(29)18-10-23-13-30-18)12-16(17)19(25-27)20(28)24-9-15-4-3-6-22-8-15/h3-4,6,8,10,13-14H,5,7,9,11-12H2,1-2H3,(H,24,28)
• InChIKey: FUYZVKNMDLWTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0847298
• LogD (pH = 7.4): 1.1562486
• Log P: 1.1572623
• Molar Refractivity: 126.5388 cm^3
• Polarizability: 42.87261 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -5.25
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5