1-(2-hydroxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 618735
• Molecular Formular: C17H15F3N4O2
• Molecular Mass: 364.3218096
• Monoisotopic Mass: 364.1147104
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(C(F)(F)F)c1cnccc1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H15F3N4O2/c18-17(19,20)15(12-2-1-5-21-9-12)23-16(26)11-3-4-14-13(8-11)22-10-24(14)6-7-25/h1-5,8-10,15,25H,6-7H2,(H,23,26)
• InChIKey: RZAFXDWCIUQFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-hydroxyethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.478601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2625947
• LogD (pH = 7.4): 1.3873131
• Log P: 1.3890584
• Molar Refractivity: 87.7086 cm^3
• Polarizability: 33.34004 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -1.86
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6