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

• ChemBase ID: 604195
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1c[nH]c2c1cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H29N5O2/c1-18(19-7-3-2-4-8-19)28-26(33)25-22-17-30(12-11-24(22)31(29-25)13-14-32)16-20-15-27-23-10-6-5-9-21(20)23/h2-10,15,18,27,32H,11-14,16-17H2,1H3,(H,28,33)
• InChIKey: YYGJPWLVHFYCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160158
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7183132
• LogD (pH = 7.4): 2.393761
• Log P: 2.8080387
• Molar Refractivity: 141.4275 cm^3
• Polarizability: 50.3595 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.77
• LOG S: -5.41
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 7