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

• ChemBase ID: 704402
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C16H17N5O2S/c1-3-13-19-20-14(24-13)9-17-16(22)12-8-18-21-15(12)10-5-4-6-11(7-10)23-2/h4-8H,3,9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: VOCXQXDPUQUJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.721241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6233852
• LogD (pH = 7.4): 1.6213841
• Log P: 1.6234368
• Molar Refractivity: 93.2863 cm^3
• Polarizability: 35.411892 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.76
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6