N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 741687
• Molecular Formular: C12H17N5OS
• Molecular Mass: 279.36128
• Monoisotopic Mass: 279.11538119
• SMILES: n1(C(C(=O)NCCc2nnc(s2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C12H17N5OS/c1-3-10(17-8-4-6-14-17)12(18)13-7-5-11-16-15-9(2)19-11/h4,6,8,10H,3,5,7H2,1-2H3,(H,13,18)
• InChIKey: XEWIVRBXPBCCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.426873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31976488
• LogD (pH = 7.4): 0.319871
• Log P: 0.31987238
• Molar Refractivity: 85.1937 cm^3
• Polarizability: 27.727503 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -2.58
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6