2-(hydroxymethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 827331
• Molecular Formular: C15H17N5O2S
• Molecular Mass: 331.39278
• Monoisotopic Mass: 331.11029581
• SMILES: c1(c(snn1)CNC(=O)c1cc2nc([nH]c2cc1)CO)C(C)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H17N5O2S/c1-8(2)14-12(23-20-19-14)6-16-15(22)9-3-4-10-11(5-9)18-13(7-21)17-10/h3-5,8,21H,6-7H2,1-2H3,(H,16,22)(H,17,18)
• InChIKey: YEJFCTGERFTZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.702265
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.448321
• LogD (pH = 7.4): 1.459838
• Log P: 1.4601794
• Molar Refractivity: 87.5741 cm^3
• Polarizability: 33.77126 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.31
• LOG S: -2.73
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5