N-cyclopropyl-1-phenyl-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 567206
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(C1CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)C/C=C/c1ccccc1)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c26-21(20-16-25(23-22-20)19-11-5-2-6-12-19)24(18-13-14-18)15-7-10-17-8-3-1-4-9-17/h1-12,16,18H,13-15H2/b10-7+
• InChIKey: HNTVLPFHOIRLPW-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1619844
• LogD (pH = 7.4): 4.1619844
• Log P: 4.1619844
• Molar Refractivity: 103.4189 cm^3
• Polarizability: 39.129963 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -4.08
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6