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

• ChemBase ID: 420709
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CCC(c1ccc(o1)C)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H34N4O3/c1-18(24-10-9-19(2)33-24)11-13-29-14-12-23-22(17-29)25(28-30(23)15-16-31)26(32)27-20(3)21-7-5-4-6-8-21/h4-10,18,20,31H,11-17H2,1-3H3,(H,27,32)
• InChIKey: TYVDSMLCWJRTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.71267956
• LogD (pH = 7.4): 2.4230676
• Log P: 2.91138
• Molar Refractivity: 141.8632 cm^3
• Polarizability: 49.229862 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.35
• LOG S: -6.21
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 9