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

• ChemBase ID: 575874
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c12c(n[nH]c1CCN(C2)c1cc(C(=O)NCc2cnccc2)ncc1)C(C)C
• Canonical SMILES: O=C(c1nccc(c1)N1CCc2c(C1)c(n[nH]2)C(C)C)NCc1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-14(2)20-17-13-27(9-6-18(17)25-26-20)16-5-8-23-19(10-16)21(28)24-12-15-4-3-7-22-11-15/h3-5,7-8,10-11,14H,6,9,12-13H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: DKDCVSYSKLZXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• Synonyms: 4-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8329403
• LogD (pH = 7.4): 1.963498
• Log P: 1.9653221
• Molar Refractivity: 109.7789 cm^3
• Polarizability: 40.499016 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -1.96
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5