4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 481638
• Molecular Formular: C24H27N5OS
• Molecular Mass: 433.56908
• Monoisotopic Mass: 433.19363151
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CNC1CN(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=c1n(c2ccccc2)n(c(c1CNC1CCCN(C1)c1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C24H27N5OS/c1-17-20(23(30)29(27(17)2)19-10-4-3-5-11-19)15-25-18-9-8-14-28(16-18)24-26-21-12-6-7-13-22(21)31-24/h3-7,10-13,18,25H,8-9,14-16H2,1-2H3
• InChIKey: YJUQAVOIBDXEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-({[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino}methyl)-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-({[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]amino}methyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9659893
• LogD (pH = 7.4): 2.5897157
• Log P: 3.859255
• Molar Refractivity: 125.2535 cm^3
• Polarizability: 48.764122 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -5.6
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 5