5-(azocan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 582254
• Molecular Formular: C21H34N4OS
• Molecular Mass: 390.58586
• Monoisotopic Mass: 390.24533273
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H34N4OS/c1-2-25-19-9-8-17(23-10-6-4-3-5-7-11-23)16-18(19)20(22-25)21(26)24-12-14-27-15-13-24/h17H,2-16H2,1H3
• InChIKey: CKBZJERYFDJBGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 5-(azocan-1-yl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• Synonyms: 5-(1-azocanyl)-1-ethyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26801875
• LogD (pH = 7.4): 1.1120698
• Log P: 3.0807946
• Molar Refractivity: 125.8239 cm^3
• Polarizability: 43.449192 Å^3
• Polar Surface Area: 41.37 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: 3.02
• LOG S: -4.49
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2