2-(4-methoxy-1H-indol-1-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 502445
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)Cn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C19H18N4O2S/c1-25-17-6-2-5-16-15(17)8-10-22(16)13-19(24)21-18-7-9-20-23(18)12-14-4-3-11-26-14/h2-11H,12-13H2,1H3,(H,21,24)
• InChIKey: PCBYPIBHBIVLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-1H-indol-1-yl)-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-(4-methoxyindol-1-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• Synonyms: 2-(4-methoxy-1H-indol-1-yl)-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.054132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2047343
• LogD (pH = 7.4): 3.2048016
• Log P: 3.2048035
• Molar Refractivity: 112.5255 cm^3
• Polarizability: 39.335247 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -4.74
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6