N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 461557
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1n(c(c(c1C)CCC(=O)NCCCc1n2c(nn1)cccc2)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H24N6O/c1-13-15(14(2)23(3)22-13)9-10-18(25)19-11-6-8-17-21-20-16-7-4-5-12-24(16)17/h4-5,7,12H,6,8-11H2,1-3H3,(H,19,25)
• InChIKey: LYMXFRWLSZWSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37751245
• LogD (pH = 7.4): 0.38021863
• Log P: 0.38025323
• Molar Refractivity: 110.8187 cm^3
• Polarizability: 36.35805 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: 1.19
• LOG S: -2.7
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 7