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

• ChemBase ID: 592192
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H23N5OS/c1-13-6-7-15-14(12-13)18(23-22-15)19(26)24-8-10-25(11-9-24)20-21-16-4-2-3-5-17(16)27-20/h2-5,13H,6-12H2,1H3,(H,22,23)
• InChIKey: BUVHOPGAIUDIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.253192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6707742
• LogD (pH = 7.4): 3.671262
• Log P: 3.6713283
• Molar Refractivity: 107.1943 cm^3
• Polarizability: 40.951927 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.72
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2