2-methyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase ID: 341554
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(cc2)C)C1)COc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14-7-8-15(11-21-14)20(25)24-10-9-18-17(12-24)19(23-22-18)13-26-16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: MTHQQFRSTDZHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC Traditional name: 2-methyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• Synonyms: 5-[(6-methylpyridin-3-yl)carbonyl]-3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5644516
• LogD (pH = 7.4): 1.5926758
• Log P: 1.593055
• Molar Refractivity: 99.5155 cm^3
• Polarizability: 37.331608 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.48
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4