N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 672893
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1nc2c(s1)CCC2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H20N4O2S/c1-25-13-5-2-4-12(10-13)18-14(11-21-23-18)19(24)20-9-8-17-22-15-6-3-7-16(15)26-17/h2,4-5,10-11H,3,6-9H2,1H3,(H,20,24)(H,21,23)
• InChIKey: GILAPNWUXSIVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7598295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.933793
• LogD (pH = 7.4): 2.932748
• Log P: 2.9346366
• Molar Refractivity: 101.1908 cm^3
• Polarizability: 39.12829 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.07
• LOG S: -4.51
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6