(2S)-2-{4-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}-3-methylbutanamide

• ChemBase ID: 508187
• Molecular Formular: C14H19ClN6OS
• Molecular Mass: 354.85826
• Monoisotopic Mass: 354.10295794
• SMILES: c1(c2nnn(c2)[C@H](C(=O)N)C(C)C)c(nc(s1)N1CCCC1)Cl
• Canonical SMILES: CC([C@H](n1nnc(c1)c1sc(nc1Cl)N1CCCC1)C(=O)N)C
• InChI: InChI=1S/C14H19ClN6OS/c1-8(2)10(13(16)22)21-7-9(18-19-21)11-12(15)17-14(23-11)20-5-3-4-6-20/h7-8,10H,3-6H2,1-2H3,(H2,16,22)/t10-/m0/s1
• InChIKey: ORLPEAPHUQJQBY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{4-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{4-[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1,2,3-triazol-1-yl}-3-methylbutanamide
• Synonyms: (2S)-2-[4-(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-1,2,3-triazol-1-yl]-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.480783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.858417
• LogD (pH = 7.4): 2.858418
• Log P: 2.858418
• Molar Refractivity: 101.7804 cm^3
• Polarizability: 35.214344 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.35
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5