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

• ChemBase ID: 454978
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)OC)Cc1ccccn1
• InChI: InChI=1S/C29H31N5O3/c1-36-24-11-9-21(10-12-24)17-31-29(35)28-26-20-33(18-22-6-5-8-25(16-22)37-2)15-13-27(26)34(32-28)19-23-7-3-4-14-30-23/h3-12,14,16H,13,15,17-20H2,1-2H3,(H,31,35)
• InChIKey: MHNAOHWLVSAZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0956
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.827606
• LogD (pH = 7.4): 3.1424315
• Log P: 3.2557337
• Molar Refractivity: 154.4898 cm^3
• Polarizability: 54.574665 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.28
• LOG S: -5.74
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 7