5-{[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(furan-2-yl)pyrimidine

• ChemBase ID: 339067
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)c1occc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C23H23N5O2/c1-2-29-20-7-4-3-6-17(20)22-18-15-28(10-9-19(18)26-27-22)14-16-12-24-23(25-13-16)21-8-5-11-30-21/h3-8,11-13H,2,9-10,14-15H2,1H3,(H,26,27)
• InChIKey: GQIYIVXWDCBPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(furan-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[3-(2-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(furan-2-yl)pyrimidine
• Synonyms: 3-(2-ethoxyphenyl)-5-{[2-(2-furyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3660617
• LogD (pH = 7.4): 2.9903057
• Log P: 3.3226583
• Molar Refractivity: 126.6405 cm^3
• Polarizability: 45.49958 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -3.7
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6