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

• ChemBase ID: 320107
• Molecular Formular: C28H29N5O3
• Molecular Mass: 483.56156
• Monoisotopic Mass: 483.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c2c(ccc1)cccc2)CCOC)C(=O)NCc1cnccc1
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)Cc1cccc2c1cccc2)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H29N5O3/c1-36-15-14-33-25-11-13-32(26(34)16-22-9-4-8-21-7-2-3-10-23(21)22)19-24(25)27(31-33)28(35)30-18-20-6-5-12-29-17-20/h2-10,12,17H,11,13-16,18-19H2,1H3,(H,30,35)
• InChIKey: BWCNODPOMOGHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899875
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9718654
• LogD (pH = 7.4): 2.0433798
• Log P: 2.0443935
• Molar Refractivity: 149.3472 cm^3
• Polarizability: 53.423073 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.12
• LOG S: -6.07
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7