5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazole

• ChemBase ID: 487738
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc2ncsc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncs2)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C18H20N4OS/c23-18(15-2-3-17-16(12-15)19-13-24-17)21-9-4-14(5-10-21)6-11-22-8-1-7-20-22/h1-3,7-8,12-14H,4-6,9-11H2
• InChIKey: VETBKFIASCSPLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazole
• IUPAC Traditional name: 5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazole
• Synonyms: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4762633
• LogD (pH = 7.4): 2.4764204
• Log P: 2.4764223
• Molar Refractivity: 105.9209 cm^3
• Polarizability: 36.93978 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.13
• LOG S: -2.65
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4