3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 856897
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-7-8-15(24-13)12-21(9-10-22)18(23)16-11-19-20-17(16)14-5-3-2-4-6-14/h7-8,11,14,22H,2-6,9-10,12H2,1H3,(H,19,20)
• InChIKey: QTRSLYUHVTXDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.157202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4132974
• LogD (pH = 7.4): 3.413331
• Log P: 3.4134078
• Molar Refractivity: 97.262 cm^3
• Polarizability: 36.389645 Å^3
• Polar Surface Area: 69.22 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: -4.21
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6