2-(2,3-dihydro-1H-inden-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase ID: 663771
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n12c(nnc1CCCNC(=O)CC1c3c(CC1)cccc3)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H22N4O/c25-20(14-16-11-10-15-6-1-2-7-17(15)16)21-12-5-9-19-23-22-18-8-3-4-13-24(18)19/h1-4,6-8,13,16H,5,9-12,14H2,(H,21,25)
• InChIKey: KOQQXKYWQMMEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.665047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9579556
• LogD (pH = 7.4): 1.9581735
• Log P: 1.9581763
• Molar Refractivity: 99.9617 cm^3
• Polarizability: 37.132008 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.11
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 6