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

• ChemBase ID: 852487
• Molecular Formular: C21H20ClN5O
• Molecular Mass: 393.8694
• Monoisotopic Mass: 393.13563797
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20ClN5O/c22-18-8-3-1-7-17(18)14-27-15-19(24-25-27)21(28)23-11-5-12-26-13-10-16-6-2-4-9-20(16)26/h1-4,6-10,13,15H,5,11-12,14H2,(H,23,28)
• InChIKey: HXUTZJQDDVQOIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.993033
• LogD (pH = 7.4): 3.9930148
• Log P: 3.9930332
• Molar Refractivity: 121.2765 cm^3
• Polarizability: 42.63926 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.07
• LOG S: -6.54
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7