4-(1H-pyrazol-3-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase ID: 649020
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCc2cscc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCc1ccsc1
• InChI: InChI=1S/C15H13N3OS/c19-15(16-9-11-6-8-20-10-11)13-3-1-12(2-4-13)14-5-7-17-18-14/h1-8,10H,9H2,(H,16,19)(H,17,18)
• InChIKey: KETYJXGVTKIFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.326115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8895879
• LogD (pH = 7.4): 2.889735
• Log P: 2.889737
• Molar Refractivity: 80.2031 cm^3
• Polarizability: 30.995691 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.52
• LOG S: -3.42
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4