5-methoxy-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-indazole

• ChemBase ID: 630336
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-26-15-7-8-18-17(11-15)19(23-22-18)20(25)24-10-4-6-16(12-24)27-13-14-5-2-3-9-21-14/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,23)
• InChIKey: PFYMYUOVKNYEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-indazole
• IUPAC Traditional name: 5-methoxy-3-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-indazole
• Synonyms: 5-methoxy-3-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8211956
• LogD (pH = 7.4): 1.8288136
• Log P: 1.8293408
• Molar Refractivity: 101.2243 cm^3
• Polarizability: 39.705112 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -0.93
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5