N-[3-(methylsulfanyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 331470
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCCSC)ccc1
• Canonical SMILES: CSCCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C15H19N3OS/c1-20-10-4-7-16-15(19)14-6-2-5-13(11-14)12-18-9-3-8-17-18/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,16,19)
• InChIKey: JKIQGHQEKMLXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[3-(methylthio)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2080083
• LogD (pH = 7.4): 2.2081301
• Log P: 2.2081318
• Molar Refractivity: 95.3864 cm^3
• Polarizability: 31.745049 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.54
• LOG S: -2.63
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7