N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 832249
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: s1c(NC(=O)c2nc(n3cnnc3)ccc2)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C15H17N7OS/c1-3-5-10(2)14-20-21-15(24-14)19-13(23)11-6-4-7-12(18-11)22-8-16-17-9-22/h4,6-10H,3,5H2,1-2H3,(H,19,21,23)
• InChIKey: BKVONIMRVQIWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.341291
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3453379
• LogD (pH = 7.4): 2.340802
• Log P: 2.345499
• Molar Refractivity: 105.1893 cm^3
• Polarizability: 33.71766 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.53
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6