3-(5-{2-[2-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase ID: 609108
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(c2n(ccn2)CCc2nc(n[nH]2)c2cnccc2)nc(cs1)C
• Canonical SMILES: Cc1csc(n1)c1nccn1CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N7S/c1-11-10-24-16(19-11)15-18-6-8-23(15)7-4-13-20-14(22-21-13)12-3-2-5-17-9-12/h2-3,5-6,8-10H,4,7H2,1H3,(H,20,21,22)
• InChIKey: NVHGWKYAFUEGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{2-[2-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC Traditional name: 3-(5-{2-[2-(4-methyl-1,3-thiazol-2-yl)imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine
• Synonyms: 3-(5-{2-[2-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52219
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1032896
• LogD (pH = 7.4): 2.148621
• Log P: 2.1524441
• Molar Refractivity: 123.5311 cm^3
• Polarizability: 34.727768 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -3.87
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5