3-(4-methoxyphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 708486
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-17(25-11-20-12)4-3-9-19-18(23)16-10-15(21-22-16)13-5-7-14(24-2)8-6-13/h5-8,10-11H,3-4,9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: JBENWIUSLDSQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.527052
• LogD (pH = 7.4): 2.5237825
• Log P: 2.527457
• Molar Refractivity: 98.532 cm^3
• Polarizability: 38.08999 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -3.05
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7