N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 334401
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H19N5OS/c1-13-14(2)25-17(20-13)11-19-18(24)16-12-23(22-21-16)10-6-9-15-7-4-3-5-8-15/h3-9,12H,10-11H2,1-2H3,(H,19,24)/b9-6+
• InChIKey: JQMDDTNGAAUMSE-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0478477
• LogD (pH = 7.4): 3.0484083
• Log P: 3.0484488
• Molar Refractivity: 110.6485 cm^3
• Polarizability: 36.797382 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.35
• LOG S: -5.95
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6