3-cyclohexyl-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 739788
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(C(=O)N(Cc2cscc2)CCOC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C18H25N3O2S/c1-23-9-8-21(12-14-7-10-24-13-14)18(22)16-11-19-20-17(16)15-5-3-2-4-6-15/h7,10-11,13,15H,2-6,8-9,12H2,1H3,(H,19,20)
• InChIKey: IHIFFZZZIGGTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-(2-methoxyethyl)-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.161342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2781236
• LogD (pH = 7.4): 3.2781582
• Log P: 3.2782342
• Molar Refractivity: 97.1728 cm^3
• Polarizability: 36.53623 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: 2.95
• LOG S: -4.25
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7