2-[2-methyl-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase ID: 635234
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: n1(c(c(c2c1cccc2)CNCCSc1ncn[nH]1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C16H20N6OS/c1-11-13(8-18-6-7-24-16-19-10-20-21-16)12-4-2-3-5-14(12)22(11)9-15(17)23/h2-5,10,18H,6-9H2,1H3,(H2,17,23)(H,19,20,21)
• InChIKey: DDKXCNPRDAEQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-3-({[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[2-methyl-3-({[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}methyl)indol-1-yl]acetamide
• Synonyms: 2-[2-methyl-3-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2225575
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7973757
• LogD (pH = 7.4): -0.63139904
• Log P: -0.4816705
• Molar Refractivity: 97.7316 cm^3
• Polarizability: 37.81833 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.68
• LOG S: -3.14
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 8