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

• ChemBase ID: 615194
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: n1(cc(c2c1cccc2)CNCCSc1ncn[nH]1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C16H20N6OS/c17-15(23)5-7-22-10-12(13-3-1-2-4-14(13)22)9-18-6-8-24-16-19-11-20-21-16/h1-4,10-11,18H,5-9H2,(H2,17,23)(H,19,20,21)
• InChIKey: KKCISEDZMJJSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2182827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7529805
• LogD (pH = 7.4): -0.58112407
• Log P: -0.43250903
• Molar Refractivity: 97.2813 cm^3
• Polarizability: 37.898262 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -2.98
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 9