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

• ChemBase ID: 454571
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1sc(nc1C)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cc1sc(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C22H25N5O3S/c1-4-30-22(29)21-17-13-26(20(28)11-19-14(2)24-15(3)31-19)10-7-18(17)27(25-21)12-16-5-8-23-9-6-16/h5-6,8-9H,4,7,10-13H2,1-3H3
• InChIKey: UEFOFZNLFVWDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0613964
• LogD (pH = 7.4): 1.2307371
• Log P: 1.233528
• Molar Refractivity: 128.677 cm^3
• Polarizability: 44.495922 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.95
• LOG S: -4.99
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 5