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

• ChemBase ID: 530915
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1(c(c(c2c1cccc2)CNCCCn1ncnc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCn1cncn1
• InChI: InChI=1S/C17H22N6O/c1-13-15(9-19-7-4-8-22-12-20-11-21-22)14-5-2-3-6-16(14)23(13)10-17(18)24/h2-3,5-6,11-12,19H,4,7-10H2,1H3,(H2,18,24)
• InChIKey: KFFAVNIISQKYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.32305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8900945
• LogD (pH = 7.4): -2.1661043
• Log P: 0.32765576
• Molar Refractivity: 105.3776 cm^3
• Polarizability: 36.511547 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: 1.15
• LOG S: -2.56
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 8