1-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 705817
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-23-18-7-3-2-6-17(18)19(22-23)20(25)24-11-8-16(9-12-24)26-14-15-5-4-10-21-13-15/h4-5,10,13,16H,2-3,6-9,11-12,14H2,1H3
• InChIKey: JKAQAWAQUHMRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 1-methyl-3-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• Synonyms: 1-methyl-3-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7091312
• LogD (pH = 7.4): 1.7684579
• Log P: 1.7692833
• Molar Refractivity: 111.9061 cm^3
• Polarizability: 37.93367 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.61
• LOG S: -1.0
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4