N-{1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propan-2-yl}acetamide

• ChemBase ID: 620924
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(c2n(ncn2)C2CCCCC2)c(c2c([nH]1)cccc2)CC(NC(=O)C)C
• Canonical SMILES: CC(=O)NC(Cc1c2ccccc2[nH]c1c1ncnn1C1CCCCC1)C
• InChI: InChI=1S/C21H27N5O/c1-14(24-15(2)27)12-18-17-10-6-7-11-19(17)25-20(18)21-22-13-23-26(21)16-8-4-3-5-9-16/h6-7,10-11,13-14,16,25H,3-5,8-9,12H2,1-2H3,(H,24,27)
• InChIKey: BBFCZAGXFZUNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]propan-2-yl}acetamide
• IUPAC Traditional name: N-{1-[2-(2-cyclohexyl-1,2,4-triazol-3-yl)-1H-indol-3-yl]propan-2-yl}acetamide
• Synonyms: N-{2-[2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]-1-methylethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.01457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2072053
• LogD (pH = 7.4): 3.20724
• Log P: 3.2072413
• Molar Refractivity: 128.3063 cm^3
• Polarizability: 42.396732 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5