N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 767788
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: n1c(sc2c1CCC2)CCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H20N4OS/c24-19(20-10-8-18-22-16-6-2-7-17(16)25-18)15-5-1-4-14(12-15)13-23-11-3-9-21-23/h1,3-5,9,11-12H,2,6-8,10,13H2,(H,20,24)
• InChIKey: IAZFILQXEYOZSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.920366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.906462
• LogD (pH = 7.4): 2.9073699
• Log P: 2.9073813
• Molar Refractivity: 109.792 cm^3
• Polarizability: 37.01455 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.65
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6