5-(2-methoxy-2-phenylacetyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 321935
• Molecular Formular: C25H29N5O4
• Molecular Mass: 463.52886
• Monoisotopic Mass: 463.22195443
• SMILES: c12c(nn(c1CCN(C(=O)C(c1ccccc1)OC)C2)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)C(c1ccccc1)OC)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H29N5O4/c1-33-14-13-30-21-10-12-29(25(32)23(34-2)19-8-4-3-5-9-19)17-20(21)22(28-30)24(31)27-16-18-7-6-11-26-15-18/h3-9,11,15,23H,10,12-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: NRQDTGXIEDWVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-2-phenylacetyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-methoxy-2-phenylacetyl)-1-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(2-methoxyethyl)-5-[methoxy(phenyl)acetyl]-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.9818712
• Log P: 0.9828849
• Molar Refractivity: 138.9864 cm^3
• Polarizability: 48.480476 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.899863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.91035676

供应商提供(Chembridge)

• Log P: 1.72
• LOG S: -4.5
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 1