2-(1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase ID: 498349
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(nc2c(s1)CCCC2)c1n[nH]cc1
• Canonical SMILES: C1CCc2c(C1)sc(n2)c1n[nH]cc1
• InChI: InChI=1S/C10H11N3S/c1-2-4-9-7(3-1)12-10(14-9)8-5-6-11-13-8/h5-6H,1-4H2,(H,11,13)
• InChIKey: NBCHSHLMEIDCCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC Traditional name: 2-(1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• Synonyms: 2-(1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.067507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.805357
• LogD (pH = 7.4): 2.8054423
• Log P: 2.8054528
• Molar Refractivity: 66.6799 cm^3
• Polarizability: 21.679598 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -3.1
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1