3-(1H-indol-3-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase ID: 731571
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(c(cn[nH]1)CNC(=O)CCc1c[nH]c2c1cccc2)c1sccc1
• Canonical SMILES: O=C(NCc1cn[nH]c1c1cccs1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4OS/c24-18(8-7-13-10-20-16-5-2-1-4-15(13)16)21-11-14-12-22-23-19(14)17-6-3-9-25-17/h1-6,9-10,12,20H,7-8,11H2,(H,21,24)(H,22,23)
• InChIKey: LOXXKUAHECLGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.562384
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.9440093
• LogD (pH = 7.4): 2.9411845
• Log P: 2.94409
• Molar Refractivity: 99.9756 cm^3
• Polarizability: 40.130386 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.85
• LOG S: -4.19
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 6