N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 835722
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H23N5O/c1-3-22-13-20-21-17(22)8-10-19-18(24)9-11-23-14(2)12-15-6-4-5-7-16(15)23/h4-7,12-13H,3,8-11H2,1-2H3,(H,19,24)
• InChIKey: VIAJPVCPXAWNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methylindol-1-yl)propanamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.776842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1630275
• LogD (pH = 7.4): 1.1631873
• Log P: 1.1631893
• Molar Refractivity: 96.1491 cm^3
• Polarizability: 36.840595 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.22
• LOG S: -2.62
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7