1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 521950
• Molecular Formular: C20H32N4O2S
• Molecular Mass: 392.55868
• Monoisotopic Mass: 392.22459728
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCSCC1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCSCC1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H32N4O2S/c1-15(2)14-24-18-4-3-16(22-7-11-27-12-8-22)13-17(18)19(21-24)20(25)23-5-9-26-10-6-23/h15-16H,3-14H2,1-2H3
• InChIKey: MPSRDBFSOKDNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-5-(thiomorpholin-4-yl)-4,5,6,7-tetrahydroindazole
• Synonyms: 1-isobutyl-3-(4-morpholinylcarbonyl)-5-(4-thiomorpholinyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20314227
• LogD (pH = 7.4): 1.5113835
• Log P: 2.010286
• Molar Refractivity: 122.55 cm^3
• Polarizability: 42.312233 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: 1.61
• LOG S: -2.84
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3