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

• ChemBase ID: 553217
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C15H15N5O2S/c1-2-13-19-20-14(23-13)8-16-15(22)11-7-10(17-18-11)9-5-3-4-6-12(9)21/h3-7,21H,2,8H2,1H3,(H,16,22)(H,17,18)
• InChIKey: VMEVXVCVICNPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8135195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3973244
• LogD (pH = 7.4): 1.3812605
• Log P: 1.3975439
• Molar Refractivity: 88.6815 cm^3
• Polarizability: 33.51043 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.22
• LOG S: -2.14
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5