2-[2-methyl-3-({[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 839060
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: n1(c(c(c2c1cccc2)CNC(CCn1ncnc1)c1ccccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C23H26N6O/c1-17-20(19-9-5-6-10-22(19)29(17)14-23(24)30)13-26-21(18-7-3-2-4-8-18)11-12-28-16-25-15-27-28/h2-10,15-16,21,26H,11-14H2,1H3,(H2,24,30)
• InChIKey: DBXZZWXAHOFUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-3-({[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-methyl-3-({[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-[2-methyl-3-({[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.122286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0541414
• LogD (pH = 7.4): 0.076979384
• Log P: 2.111896
• Molar Refractivity: 129.6604 cm^3
• Polarizability: 46.12146 Å^3
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -3.97
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 9