3-(2-methyl-1H-indol-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase ID: 421690
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H26N6O/c1-17-14-18-4-2-3-5-19(18)26(17)7-6-20(27)24-11-8-23(9-12-24)10-13-25-16-21-15-22-25/h2-5,14-16H,6-13H2,1H3
• InChIKey: JTQCFADLAXZFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-methylindol-1-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• Synonyms: 2-methyl-1-(3-oxo-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}propyl)-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16558455
• LogD (pH = 7.4): 1.184856
• Log P: 1.2408316
• Molar Refractivity: 117.8071 cm^3
• Polarizability: 41.313393 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.4
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 6