N-(4-methylphenyl)-2-({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)propanamide

• ChemBase ID: 556967
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1(c(CNC(C(=O)Nc2ccc(cc2)C)C)cn[nH]1)c1sccc1
• Canonical SMILES: O=C(C(NCc1cn[nH]c1c1cccs1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H20N4OS/c1-12-5-7-15(8-6-12)21-18(23)13(2)19-10-14-11-20-22-17(14)16-4-3-9-24-16/h3-9,11,13,19H,10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: QEBAIHMBYDYBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-2-({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)propanamide
• IUPAC Traditional name: N-(4-methylphenyl)-2-({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}amino)propanamide
• Synonyms: N-(4-methylphenyl)-2-({[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.580168
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.72961015
• LogD (pH = 7.4): 2.460329
• Log P: 3.0305996
• Molar Refractivity: 98.794 cm^3
• Polarizability: 38.18925 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.09
• LOG S: -4.32
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6