3-[3-({[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 769123
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1nc2c(n1CCNCc1cn(c3c1cccc3)CCC(=O)N)cccc2
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H22N6O/c21-20(27)9-11-25-14-15(16-5-1-3-7-18(16)25)13-22-10-12-26-19-8-4-2-6-17(19)23-24-26/h1-8,14,22H,9-13H2,(H2,21,27)
• InChIKey: HQBMUUUSLKCGNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[2-(1,2,3-benzotriazol-1-yl)ethyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1238848
• LogD (pH = 7.4): 0.11437658
• Log P: 2.0155194
• Molar Refractivity: 115.2005 cm^3
• Polarizability: 42.304405 Å^3
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -4.76
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 8