4-(4-{1-[3-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 380650
• Molecular Formular: C19H19N7S
• Molecular Mass: 377.46606
• Monoisotopic Mass: 377.14226464
• SMILES: c1(c2n(c3cc(c4ncsc4)ccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1c1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H19N7S/c1-2-14(18-12-27-13-22-18)10-16(3-1)25-9-8-21-19(25)17-11-26(24-23-17)15-4-6-20-7-5-15/h1-3,8-13,15,20H,4-7H2
• InChIKey: FELDWBMIPSFCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[3-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[3-(1,3-thiazol-4-yl)phenyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[3-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7270579
• LogD (pH = 7.4): -0.07919161
• Log P: 2.5296419
• Molar Refractivity: 136.1254 cm^3
• Polarizability: 42.28295 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -3.46
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4