4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 422379
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C19H23N5OS/c1-12-5-6-15(9-13(12)2)10-23-7-8-24(11-16(23)25)19-20-18-17(26-19)14(3)21-22(18)4/h5-6,9H,7-8,10-11H2,1-4H3
• InChIKey: FUVLVOIYYSOTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethylphenyl)methyl]-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-2-one
• Synonyms: 1-(3,4-dimethylbenzyl)-4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.435305
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1741073
• LogD (pH = 7.4): 3.1741915
• Log P: 3.1741924
• Molar Refractivity: 115.1538 cm^3
• Polarizability: 39.238476 Å^3
• Polar Surface Area: 54.26 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: 2.51
• LOG S: -4.04
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3