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

• ChemBase ID: 320611
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C19H28N4OS/c1-13-9-10-25-18(13)16(23(2)3)12-20-19(24)15-11-21-22-17(15)14-7-5-4-6-8-14/h9-11,14,16H,4-8,12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: LPHBHLWZHPXVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3316965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.130202
• LogD (pH = 7.4): 2.903119
• Log P: 3.8258061
• Molar Refractivity: 103.7472 cm^3
• Polarizability: 39.113194 Å^3
• Polar Surface Area: 61.02 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: 3.93
• LOG S: -5.18
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6