ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 490849
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c12c(nn(c1CCN(C2)Cc1c[nH]c2c1cccc2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C22H26N4O2/c1-2-28-22(27)21-18-14-25(10-9-20(18)26(24-21)12-15-7-8-15)13-16-11-23-19-6-4-3-5-17(16)19/h3-6,11,15,23H,2,7-10,12-14H2,1H3
• InChIKey: VUIATBMVEIIXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(cyclopropylmethyl)-5-(1H-indol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7483263
• LogD (pH = 7.4): 3.0879283
• Log P: 3.2236385
• Molar Refractivity: 120.8446 cm^3
• Polarizability: 42.847683 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: 3.77
• LOG S: -5.33
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 5