1-[(2E)-3-phenylprop-2-en-1-yl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole

• ChemBase ID: 426886
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H18N4OS/c24-19(22-11-8-18-16(13-22)9-12-25-18)17-14-23(21-20-17)10-4-7-15-5-2-1-3-6-15/h1-7,9,12,14H,8,10-11,13H2/b7-4+
• InChIKey: QTHVPNISVIPAGC-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2,3-triazole
• Synonyms: 5-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7157044
• LogD (pH = 7.4): 3.7157047
• Log P: 3.7157047
• Molar Refractivity: 111.6719 cm^3
• Polarizability: 37.09315 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -5.25
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4