3-cyclohexyl-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 490674
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H25N3O2S/c22-12-13(9-15-7-4-8-24-15)10-19-18(23)16-11-20-21-17(16)14-5-2-1-3-6-14/h4,7-8,11,13-14,22H,1-3,5-6,9-10,12H2,(H,19,23)(H,20,21)
• InChIKey: RXZFENRLXCXZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.339425
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9369361
• LogD (pH = 7.4): 2.9365573
• Log P: 2.937054
• Molar Refractivity: 96.8282 cm^3
• Polarizability: 36.468517 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.22
• LOG S: -4.48
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7