2-(2,3-dihydro-1H-indol-1-yl)-N-(4H-1,2,4-triazol-4-yl)acetamide

• ChemBase ID: 850358
• Molecular Formular: C12H13N5O
• Molecular Mass: 243.26452
• Monoisotopic Mass: 243.11201006
• SMILES: N1(c2c(CC1)cccc2)CC(=O)Nn1cnnc1
• Canonical SMILES: O=C(CN1CCc2c1cccc2)Nn1cnnc1
• InChI: InChI=1S/C12H13N5O/c18-12(15-17-8-13-14-9-17)7-16-6-5-10-3-1-2-4-11(10)16/h1-4,8-9H,5-7H2,(H,15,18)
• InChIKey: XSTIHRIKESUJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)-N-(4H-1,2,4-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-(2,3-dihydroindol-1-yl)-N-(1,2,4-triazol-4-yl)acetamide
• Synonyms: 2-(2,3-dihydro-1H-indol-1-yl)-N-4H-1,2,4-triazol-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.363182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5417801
• LogD (pH = 7.4): -0.541746
• Log P: -0.5417414
• Molar Refractivity: 70.7427 cm^3
• Polarizability: 24.78316 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.23
• LOG S: -2.48
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3