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

• ChemBase ID: 561645
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(c2c([nH]1)cccc2)CC(NC(=O)C)C
• Canonical SMILES: CC(=O)NC(Cc1c([nH]c2c1cccc2)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C23H25N5O/c1-15(24-16(2)29)14-19-18-10-6-7-11-20(18)25-22(19)23-26-21(27-28-23)13-12-17-8-4-3-5-9-17/h3-11,15,25H,12-14H2,1-2H3,(H,24,29)(H,26,27,28)
• InChIKey: BBMLVSFVVRYKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.042459
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.115109
• LogD (pH = 7.4): 4.030007
• Log P: 4.1163597
• Molar Refractivity: 126.0234 cm^3
• Polarizability: 45.297848 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.28
• LOG S: -4.82
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 7