1-methyl-3-(2-methylpropyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 545941
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCCc1nnc2n1cccc2)C)C
• InChI: InChI=1S/C18H24N6O/c1-13(2)11-14-12-15(23(3)22-14)18(25)19-9-6-8-17-21-20-16-7-4-5-10-24(16)17/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,19,25)
• InChIKey: LUODALXZEFFNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.107774
• LogD (pH = 7.4): 1.1080787
• Log P: 1.1080827
• Molar Refractivity: 110.6706 cm^3
• Polarizability: 36.23074 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.15
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 7