5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 360177
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: c12c(nn(c1CCN(C2)C/C(=C/c1occc1)/C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C29H31N5O2/c1-22(18-25-11-7-17-36-25)20-33-15-13-27-26(21-33)28(29(35)31-19-24-10-5-6-14-30-24)32-34(27)16-12-23-8-3-2-4-9-23/h2-11,14,17-18H,12-13,15-16,19-21H2,1H3,(H,31,35)/b22-18+
• InChIKey: GNBVEHSATRWZDR-RELWKKBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9549885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4338317
• LogD (pH = 7.4): 3.6751144
• Log P: 3.773261
• Molar Refractivity: 153.3099 cm^3
• Polarizability: 53.53324 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.73
• LOG S: -6.97
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 9