ethyl 1-methyl-5-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 411955
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3c([nH]1)c(ccc3C)C)C)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C22H26N4O3/c1-6-29-22(28)20-15-11-26(10-9-16(15)25(5)24-20)21(27)19-14(4)17-12(2)7-8-13(3)18(17)23-19/h7-8,23H,6,9-11H2,1-5H3
• InChIKey: VYILJVZJEIYLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2599218
• LogD (pH = 7.4): 3.259922
• Log P: 3.259922
• Molar Refractivity: 124.2328 cm^3
• Polarizability: 42.89136 Å^3
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.75
• LOG S: -6.88
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 2