5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 493191
• Molecular Formular: C14H17N5O2S
• Molecular Mass: 319.38208
• Monoisotopic Mass: 319.11029581
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c(ncs1)C)C(=O)N
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N)CCc1scnc1C
• InChI: InChI=1S/C14H17N5O2S/c1-8-11(22-7-16-8)2-3-12(20)19-5-4-10-9(6-19)13(14(15)21)18-17-10/h7H,2-6H2,1H3,(H2,15,21)(H,17,18)
• InChIKey: KFEPXVNTFVGXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.077767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38654137
• LogD (pH = 7.4): -0.46565574
• Log P: -0.38508946
• Molar Refractivity: 83.6241 cm^3
• Polarizability: 30.745985 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.4
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 4