2-[4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 738498
• Molecular Formular: C17H18ClN5OS
• Molecular Mass: 375.87572
• Monoisotopic Mass: 375.0920589
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18ClN5OS/c1-11-14(18)15(20-21(11)2)16(24)22-7-9-23(10-8-22)17-19-12-5-3-4-6-13(12)25-17/h3-6H,7-10H2,1-2H3
• InChIKey: DDJVNIWFFBFZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4508169
• LogD (pH = 7.4): 3.4512646
• Log P: 3.4512703
• Molar Refractivity: 110.5083 cm^3
• Polarizability: 38.096714 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.62
• LOG S: -3.32
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2