N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 753902
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: c1(c2cc(C(=O)NCC(Cc3cscc3)CO)ccc2)c[nH]nc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H19N3O2S/c22-11-14(6-13-4-5-24-12-13)8-19-18(23)16-3-1-2-15(7-16)17-9-20-21-10-17/h1-5,7,9-10,12,14,22H,6,8,11H2,(H,19,23)(H,20,21)
• InChIKey: POOMVHLNVAVFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375713
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2068844
• LogD (pH = 7.4): 2.2069664
• Log P: 2.2069674
• Molar Refractivity: 96.2326 cm^3
• Polarizability: 37.141228 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: 2.24
• LOG S: -3.6
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 7