N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 515457
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4OS/c24-19(17-12-22-18(25-17)13-23-9-3-4-10-23)20-8-7-14-11-21-16-6-2-1-5-15(14)16/h1-2,5-6,11-12,21H,3-4,7-10,13H2,(H,20,24)
• InChIKey: GAKRDFKPXTYXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.8

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.467636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3120519
• LogD (pH = 7.4): 2.3171813
• Log P: 2.3710513
• Molar Refractivity: 100.8904 cm^3
• Polarizability: 39.43612 Å^3
• Polar Surface Area: 61.02 Å^2