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

• ChemBase ID: 829731
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(c(c(c2c1cccc2)CNCCCn1nnc2c1cccc2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H24N6O/c1-15-17(16-7-2-4-9-19(16)26(15)14-21(22)28)13-23-11-6-12-27-20-10-5-3-8-18(20)24-25-27/h2-5,7-10,23H,6,11-14H2,1H3,(H2,22,28)
• InChIKey: MLMXKWAILDBRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.32305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.179481
• LogD (pH = 7.4): -0.4557175
• Log P: 2.0380278
• Molar Refractivity: 120.5162 cm^3
• Polarizability: 44.068203 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: 2.53
• LOG S: -5.22
• Polar Surface Area: 90.76 Å^2
• Rotatable Bonds: 8