ethyl 5-[(2-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 629313
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c12c(nn(c1CCN(C2)Cc1c([nH]c2c1cccc2)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(C)[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C23H30N4O2/c1-5-29-23(28)22-19-14-26(11-10-21(19)27(25-22)12-15(2)3)13-18-16(4)24-20-9-7-6-8-17(18)20/h6-9,15,24H,5,10-14H2,1-4H3
• InChIKey: LENPDBVEFRMZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.183462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1921844
• LogD (pH = 7.4): 3.677373
• Log P: 3.8869257
• Molar Refractivity: 127.7965 cm^3
• Polarizability: 45.344646 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.7
• LOG S: -5.69
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4