1-(2-hydroxyethyl)-5-[3-(1H-indol-3-yl)propanoyl]-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 427271
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C28H31N5O3/c1-19(20-7-3-2-4-8-20)30-28(36)27-23-18-32(14-13-25(23)33(31-27)15-16-34)26(35)12-11-21-17-29-24-10-6-5-9-22(21)24/h2-10,17,19,29,34H,11-16,18H2,1H3,(H,30,36)
• InChIKey: HZIWINQIWDNKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-5-[3-(1H-indol-3-yl)propanoyl]-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-5-[3-(1H-indol-3-yl)propanoyl]-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-5-[3-(1H-indol-3-yl)propanoyl]-N-(1-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053696
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5893679
• LogD (pH = 7.4): 2.5893683
• Log P: 2.5893683
• Molar Refractivity: 150.409 cm^3
• Polarizability: 53.792355 Å^3
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.48
• LOG S: -6.62
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 8