5-[4-(2,4-dimethylphenyl)piperazin-1-yl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 617204
• Molecular Formular: C25H35N5OS
• Molecular Mass: 453.6433
• Monoisotopic Mass: 453.25623177
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(cc(cc2)C)C)CC1)C(=O)N1CCSCC1
• Canonical SMILES: Cc1ccc(c(c1)C)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C25H35N5OS/c1-18-4-6-22(19(2)16-18)29-10-8-28(9-11-29)20-5-7-23-21(17-20)24(26-27(23)3)25(31)30-12-14-32-15-13-30/h4,6,16,20H,5,7-15,17H2,1-3H3
• InChIKey: AXIVXDDOABIVHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2,4-dimethylphenyl)piperazin-1-yl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-[4-(2,4-dimethylphenyl)piperazin-1-yl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 5-[4-(2,4-dimethylphenyl)-1-piperazinyl]-1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5302641
• LogD (pH = 7.4): 3.2463965
• Log P: 3.7495658
• Molar Refractivity: 146.3623 cm^3
• Polarizability: 50.345943 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -5.84
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3