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

• ChemBase ID: 653792
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c22-11-14(8-13-6-7-24-12-13)9-19-18(23)16-10-20-21-17(16)15-4-2-1-3-5-15/h1-7,10,12,14,22H,8-9,11H2,(H,19,23)(H,20,21)
• InChIKey: PEPCBFBNXNPXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949639
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5927753
• LogD (pH = 7.4): 2.5916033
• Log P: 2.5928178
• Molar Refractivity: 95.8606 cm^3
• Polarizability: 37.149353 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: 2.31
• LOG S: -3.66
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7