5-[4-(4-fluorophenyl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 548184
• Molecular Formular: C25H34FN5OS
• Molecular Mass: 471.6337632
• Monoisotopic Mass: 471.24680995
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(c2ccc(cc2)F)CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)F)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H34FN5OS/c1-2-9-31-23-8-7-21(18-22(23)24(27-31)25(32)30-14-16-33-17-15-30)29-12-10-28(11-13-29)20-5-3-19(26)4-6-20/h3-6,21H,2,7-18H2,1H3
• InChIKey: CWNNDNVQLIMHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 5-[4-(4-fluorophenyl)-1-piperazinyl]-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6593087
• LogD (pH = 7.4): 3.3332286
• Log P: 3.7447553
• Molar Refractivity: 145.7689 cm^3
• Polarizability: 50.16823 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -6.1