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

• ChemBase ID: 321997
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(N(CC1(CC1(C)C)c1ccccc1)C)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-24(2)18-25(24,21-14-8-5-9-15-21)19-28(3)23(30)22-17-29(27-26-22)16-10-13-20-11-6-4-7-12-20/h4-15,17H,16,18-19H2,1-3H3/b13-10+
• InChIKey: MWUMXBDOQXLORG-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1-[(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): 4.9179096
• LogD (pH = 7.4): 4.91791
• Log P: 4.91791
• Molar Refractivity: 132.2082 cm^3
• Polarizability: 45.82133 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.59
• LOG S: -5.87
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7