1-ethyl-5-[4-(1H-indol-3-yl)butan-2-yl]-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 430628
• Molecular Formular: C29H35N5O2
• Molecular Mass: 485.6205
• Monoisotopic Mass: 485.27907539
• SMILES: c12c(nn(c1CCN(C2)C(CCc1c[nH]c2c1cccc2)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(CCc1c[nH]c2c1cccc2)C)CC
• InChI: InChI=1S/C29H35N5O2/c1-4-34-27-15-16-33(20(2)9-12-22-18-30-26-8-6-5-7-24(22)26)19-25(27)28(32-34)29(35)31-17-21-10-13-23(36-3)14-11-21/h5-8,10-11,13-14,18,20,30H,4,9,12,15-17,19H2,1-3H3,(H,31,35)
• InChIKey: USFHJWBBMJRYMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-[4-(1H-indol-3-yl)butan-2-yl]-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-[4-(1H-indol-3-yl)butan-2-yl]-N-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-ethyl-5-[3-(1H-indol-3-yl)-1-methylpropyl]-N-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7062286
• LogD (pH = 7.4): 3.4775739
• Log P: 4.430507
• Molar Refractivity: 155.703 cm^3
• Polarizability: 55.873978 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.62
• LOG S: -6.57
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 7