2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 481598
• Molecular Formular: C20H18N6OS
• Molecular Mass: 390.46152
• Monoisotopic Mass: 390.12628023
• SMILES: c1(c2n(cnc2c2ccccc2)CC(=O)Nc2nccs2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)CC(=O)Nc1nccs1
• InChI: InChI=1S/C20H18N6OS/c1-2-9-26-12-16(11-23-26)19-18(15-6-4-3-5-7-15)22-14-25(19)13-17(27)24-20-21-8-10-28-20/h2-8,10-12,14H,1,9,13H2,(H,21,24,27)
• InChIKey: BHBQCGBWJTVNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N-1,3-thiazol-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.573549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9727356
• LogD (pH = 7.4): 3.0911167
• Log P: 3.0931919
• Molar Refractivity: 120.7971 cm^3
• Polarizability: 43.39379 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.39
• LOG S: -5.8
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7