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

• ChemBase ID: 699947
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c12c(nn(c1CCN(C2)Cc1nc(c[nH]1)C)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1[nH]cc(n1)C)Cc1ccccn1
• InChI: InChI=1S/C20H24N6O2/c1-3-28-20(27)19-16-12-25(13-18-22-10-14(2)23-18)9-7-17(16)26(24-19)11-15-6-4-5-8-21-15/h4-6,8,10H,3,7,9,11-13H2,1-2H3,(H,22,23)
• InChIKey: XQNVPNYXZNTGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31440127
• LogD (pH = 7.4): 0.997356
• Log P: 1.0186384
• Molar Refractivity: 116.6229 cm^3
• Polarizability: 40.13691 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.18
• LOG S: -4.29
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5