5-methoxy-1-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase ID: 502856
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1ncnn1C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C16H19N5O2/c1-20-13-5-4-12(23-3)8-11(13)9-14(20)16(22)17-7-6-15-18-10-19-21(15)2/h4-5,8-10H,6-7H2,1-3H3,(H,17,22)
• InChIKey: FGFYHEFZFXVRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]indole-2-carboxamide
• Synonyms: 5-methoxy-1-methyl-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.985136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90822023
• LogD (pH = 7.4): 0.9083215
• Log P: 0.9083228
• Molar Refractivity: 99.0735 cm^3
• Polarizability: 33.612015 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -2.98
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 5