[2-(2,3-dihydro-1H-indol-1-yl)ethyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 686253
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: n1cnn(c1)CC(NCCN1c2c(CC1)cccc2)C
• Canonical SMILES: CC(Cn1cncn1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C15H21N5/c1-13(10-20-12-16-11-18-20)17-7-9-19-8-6-14-4-2-3-5-15(14)19/h2-5,11-13,17H,6-10H2,1H3
• InChIKey: MCZXHLWWWNNXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,3-dihydro-1H-indol-1-yl)ethyl][1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: [2-(2,3-dihydroindol-1-yl)ethyl][1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4456141
• LogD (pH = 7.4): -0.29607943
• Log P: 1.7164111
• Molar Refractivity: 93.1059 cm^3
• Polarizability: 30.517878 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -2.17
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6