1-[(diethylcarbamoyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 408006
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCCn1ccc2c1cccc2)CC
• InChI: InChI=1S/C20H26N6O2/c1-3-24(4-2)19(27)15-26-14-17(22-23-26)20(28)21-11-7-12-25-13-10-16-8-5-6-9-18(16)25/h5-6,8-10,13-14H,3-4,7,11-12,15H2,1-2H3,(H,21,28)
• InChIKey: AGMVUIHHXCGVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(diethylcarbamoyl)methyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(diethylcarbamoyl)methyl]-N-[3-(indol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-[3-(1H-indol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.714108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4965237
• LogD (pH = 7.4): 1.4965055
• Log P: 1.4965241
• Molar Refractivity: 119.0565 cm^3
• Polarizability: 41.67875 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.32
• LOG S: -5.01
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7