3-(3-methoxyphenyl)-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 697969
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCc1sccc1C
• InChI: InChI=1S/C18H19N3O2S/c1-12-7-9-24-16(12)6-8-19-18(22)15-11-20-21-17(15)13-4-3-5-14(10-13)23-2/h3-5,7,9-11H,6,8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: LMKQGBTVDKFFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.760096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6665401
• LogD (pH = 7.4): 3.6647103
• Log P: 3.6665876
• Molar Refractivity: 96.357 cm^3
• Polarizability: 37.1242 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.17
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6