4-chloro-1-methyl-3-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-indazole

• ChemBase ID: 721597
• Molecular Formular: C18H25ClN4S
• Molecular Mass: 364.9359
• Monoisotopic Mass: 364.1488455
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCN(CC1)C1CCSCC1)nn2C
• InChI: InChI=1S/C18H25ClN4S/c1-21-17-4-2-3-15(19)18(17)16(20-21)13-22-7-9-23(10-8-22)14-5-11-24-12-6-14/h2-4,14H,5-13H2,1H3
• InChIKey: BOXJYJNBBBPELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-3-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-indazole
• IUPAC Traditional name: 4-chloro-1-methyl-3-{[4-(thian-4-yl)piperazin-1-yl]methyl}indazole
• Synonyms: 4-chloro-1-methyl-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36230782
• LogD (pH = 7.4): 1.3005389
• Log P: 2.746677
• Molar Refractivity: 114.6176 cm^3
• Polarizability: 41.35691 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.32
• LOG S: -2.83
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3