5-cyclohexanecarbonyl-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 538958
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCCCC1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C28H33N5O3/c1-36-23-12-10-20(11-13-23)17-30-27(34)26-24-19-32(28(35)21-7-3-2-4-8-21)16-14-25(24)33(31-26)18-22-9-5-6-15-29-22/h5-6,9-13,15,21H,2-4,7-8,14,16-19H2,1H3,(H,30,34)
• InChIKey: AEBWLSNEDLZRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexanecarbonyl-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-cyclohexanecarbonyl-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(cyclohexylcarbonyl)-N-(4-methoxybenzyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9754136
• LogD (pH = 7.4): 3.0286028
• Log P: 3.0293286
• Molar Refractivity: 148.8874 cm^3
• Polarizability: 52.55261 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -6.66
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6