N-(2-methoxyethyl)-3-(5-methylthiophen-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 508897
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H21N3O2S2/c1-12-4-6-14(24-12)11-21(8-9-23-3)18(22)16-10-15(19-20-16)17-7-5-13(2)25-17/h4-7,10H,8-9,11H2,1-3H3,(H,19,20)
• InChIKey: IOESORQSUOOREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-(5-methylthiophen-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-5-(5-methylthiophen-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-methoxyethyl)-3-(5-methyl-2-thienyl)-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.957241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1875954
• LogD (pH = 7.4): 4.176168
• Log P: 4.1877475
• Molar Refractivity: 102.8074 cm^3
• Polarizability: 39.42712 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.05
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7