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

• ChemBase ID: 513426
• Molecular Formular: C27H26N6O3
• Molecular Mass: 482.53374
• Monoisotopic Mass: 482.20663872
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C27H26N6O3/c1-36-22-9-7-19(8-10-22)15-30-26(34)25-23-18-32(27(35)20-5-4-12-28-16-20)14-11-24(23)33(31-25)17-21-6-2-3-13-29-21/h2-10,12-13,16H,11,14-15,17-18H2,1H3,(H,30,34)
• InChIKey: LKMLIRVDZVOZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978512
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4934949
• LogD (pH = 7.4): 1.5515403
• Log P: 1.5523282
• Molar Refractivity: 146.1988 cm^3
• Polarizability: 50.719963 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.31
• LOG S: -5.96
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6