N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 434440
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)nnsc1
• Canonical SMILES: CCC(N(C(=O)c1csnn1)Cc1cccnc1)CO
• InChI: InChI=1S/C13H16N4O2S/c1-2-11(8-18)17(7-10-4-3-5-14-6-10)13(19)12-9-20-16-15-12/h3-6,9,11,18H,2,7-8H2,1H3
• InChIKey: SVJUXMWNSGTCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093676
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92937183
• LogD (pH = 7.4): 1.000613
• Log P: 1.0016223
• Molar Refractivity: 76.5466 cm^3
• Polarizability: 28.70141 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.37
• LOG S: -1.02
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 6