2-(pyrrolidin-1-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)benzamide

• ChemBase ID: 505995
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n12c(nnc1CCCNC(=O)c1c(N3CCCC3)cccc1)cccc2
• Canonical SMILES: O=C(c1ccccc1N1CCCC1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(16-8-1-2-9-17(16)24-13-5-6-14-24)21-12-7-11-19-23-22-18-10-3-4-15-25(18)19/h1-4,8-10,15H,5-7,11-14H2,(H,21,26)
• InChIKey: XZVNJCGKGHHVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7098395
• LogD (pH = 7.4): 1.7105597
• Log P: 1.7105689
• Molar Refractivity: 105.4913 cm^3
• Polarizability: 38.133068 Å^3
• Polar Surface Area: 62.53 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: 1.92
• LOG S: -3.39
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6