1-ethyl-3-(morpholine-4-carbonyl)-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 830569
• Molecular Formular: C25H32N4O2
• Molecular Mass: 420.54718
• Monoisotopic Mass: 420.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CC=C(CC1)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(=CC1)c1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H32N4O2/c1-2-29-23-9-8-21(27-12-10-20(11-13-27)19-6-4-3-5-7-19)18-22(23)24(26-29)25(30)28-14-16-31-17-15-28/h3-7,10,21H,2,8-9,11-18H2,1H3
• InChIKey: IWFRDAWXWLNPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(morpholine-4-carbonyl)-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 1-ethyl-3-(morpholine-4-carbonyl)-5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-ethyl-3-(4-morpholinylcarbonyl)-5-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20278664
• LogD (pH = 7.4): 1.9744627
• Log P: 2.9218826
• Molar Refractivity: 135.6759 cm^3
• Polarizability: 46.82119 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.47
• LOG S: -4.67
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3