(5-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 436999
• Molecular Formular: C18H14N6OS
• Molecular Mass: 362.40836
• Monoisotopic Mass: 362.0949801
• SMILES: c1(n(c2cc3nc([nH]c3cc2)CO)ccn1)c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)n1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H14N6OS/c25-10-17-21-12-2-1-11(9-14(12)22-17)24-8-7-19-18(24)16-4-3-15(26-16)13-5-6-20-23-13/h1-9,25H,10H2,(H,20,23)(H,21,22)
• InChIKey: POKMCDJLRJRPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (5-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}-1H-benzimidazol-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.987997
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2531044
• LogD (pH = 7.4): 2.4612167
• Log P: 2.4643693
• Molar Refractivity: 119.287 cm^3
• Polarizability: 40.918453 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.63
• LOG S: -4.09
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 4