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

• ChemBase ID: 826710
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cn(c2c1cccc2)CC(=O)Nc1nn(nc1)CC)C(=O)C1CC1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1cc(c2c1cccc2)C(=O)C1CC1
• InChI: InChI=1S/C18H19N5O2/c1-2-23-19-9-16(21-23)20-17(24)11-22-10-14(18(25)12-7-8-12)13-5-3-4-6-15(13)22/h3-6,9-10,12H,2,7-8,11H2,1H3,(H,20,21,24)
• InChIKey: TZGPAFMVCYFBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-(3-cyclopropanecarbonylindol-1-yl)-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[3-(cyclopropylcarbonyl)-1H-indol-1-yl]-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.845846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2488363
• LogD (pH = 7.4): 2.2486904
• Log P: 2.2488382
• Molar Refractivity: 107.0992 cm^3
• Polarizability: 36.2254 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -4.22
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6