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

• ChemBase ID: 433608
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C23H23N5O/c29-23(24-14-7-15-27-17-13-20-11-4-5-12-22(20)27)21-18-28(26-25-21)16-6-10-19-8-2-1-3-9-19/h1-6,8-13,17-18H,7,14-16H2,(H,24,29)/b10-6+
• InChIKey: XWJLKLUYDMALOR-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9989038
• LogD (pH = 7.4): 3.9988859
• Log P: 3.9989042
• Molar Refractivity: 126.7903 cm^3
• Polarizability: 44.39966 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -7.29
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8