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

• ChemBase ID: 421202
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C18H21N5O2S/c1-3-15(23-10-5-9-19-23)17(24)20-18-22-21-16(26-18)8-11-25-14-7-4-6-13(2)12-14/h4-7,9-10,12,15H,3,8,11H2,1-2H3,(H,20,22,24)
• InChIKey: LPBKRPFSQRFYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.206575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.254263
• LogD (pH = 7.4): 3.2537313
• Log P: 3.2543762
• Molar Refractivity: 113.2891 cm^3
• Polarizability: 37.897472 Å^3
• Polar Surface Area: 81.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.42
• Polar Surface Area: 81.93 Å^2