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

• ChemBase ID: 771830
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2c(n[nH]c2)CCC)CC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-2-5-14-13(12-19-21-14)17(24)22-8-10-23(11-9-22)18-20-15-6-3-4-7-16(15)25-18/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,19,21)
• InChIKey: SFYNPJLNEZVJGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.41401
• LogD (pH = 7.4): 3.4145675
• Log P: 3.4146128
• Molar Refractivity: 99.5292 cm^3
• Polarizability: 38.073784 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -3.49
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4