2-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-3-yl)propan-1-ol

• ChemBase ID: 474439
• Molecular Formular: C16H17N3OS
• Molecular Mass: 299.39068
• Monoisotopic Mass: 299.10923318
• SMILES: n1(c(ncc1)c1ccncc1)CC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cn1ccnc1c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C16H17N3OS/c20-11-14(9-13-3-8-21-12-13)10-19-7-6-18-16(19)15-1-4-17-5-2-15/h1-8,12,14,20H,9-11H2
• InChIKey: WHNGZZSYAOZNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-3-yl)propan-1-ol
• IUPAC Traditional name: 2-{[2-(pyridin-4-yl)imidazol-1-yl]methyl}-3-(thiophen-3-yl)propan-1-ol
• Synonyms: 3-(2-pyridin-4-yl-1H-imidazol-1-yl)-2-(3-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.410337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5173715
• LogD (pH = 7.4): 2.0748246
• Log P: 2.0935457
• Molar Refractivity: 94.2301 cm^3
• Polarizability: 32.57336 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.72
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6