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

• ChemBase ID: 393767
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)CCCCN1CCOCC1
• InChI: InChI=1S/C21H29N5O2/c1-24(11-5-6-12-25-14-16-28-17-15-25)21(27)20-18-26(23-22-20)13-7-10-19-8-3-2-4-9-19/h2-4,7-10,18H,5-6,11-17H2,1H3/b10-7+
• InChIKey: UIZNKMGMTNBSEI-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5907795
• LogD (pH = 7.4): 2.1495907
• Log P: 2.4159281
• Molar Refractivity: 123.353 cm^3
• Polarizability: 42.117752 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.29
• LOG S: -2.35
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 9