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

• ChemBase ID: 825522
• Molecular Formular: C16H17F3N4OS
• Molecular Mass: 370.3925896
• Monoisotopic Mass: 370.10751684
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H17F3N4OS/c17-16(18,19)14(11-5-1-2-6-20-11)22-15(24)12-9-21-13(25-12)10-23-7-3-4-8-23/h1-2,5-6,9,14H,3-4,7-8,10H2,(H,22,24)
• InChIKey: HPCKRGWFMOZKTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.560259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9509684
• LogD (pH = 7.4): 1.9328692
• Log P: 2.01448
• Molar Refractivity: 87.5652 cm^3
• Polarizability: 32.72507 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.56
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6