3-cyclohexyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 529517
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H21N5OS/c1-2-12-18-19-13(22-12)9-16-15(21)11-8-17-20-14(11)10-6-4-3-5-7-10/h8,10H,2-7,9H2,1H3,(H,16,21)(H,17,20)
• InChIKey: XZAKAYKCJKYEAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30034
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.992785
• LogD (pH = 7.4): 1.9923615
• Log P: 1.9929048
• Molar Refractivity: 87.8526 cm^3
• Polarizability: 32.22569 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -3.56
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5