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

• ChemBase ID: 539946
• Molecular Formular: C15H15N5OS
• Molecular Mass: 313.3775
• Monoisotopic Mass: 313.09973113
• SMILES: n1nc(sc1CNC(=O)c1ccc(c2[nH]ncc2)cc1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C15H15N5OS/c1-2-13-19-20-14(22-13)9-16-15(21)11-5-3-10(4-6-11)12-7-8-17-18-12/h3-8H,2,9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: QWXRZVWDSJLEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.780278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3151077
• LogD (pH = 7.4): 1.3152393
• Log P: 1.3152589
• Molar Refractivity: 87.0726 cm^3
• Polarizability: 32.862965 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: 1.33
• LOG S: -2.62
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5