5-(propan-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase ID: 714140
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C14H19N5O2/c1-9(2)11-7-10(18-21-11)14(20)15-8-13-17-16-12-5-3-4-6-19(12)13/h7,9H,3-6,8H2,1-2H3,(H,15,20)
• InChIKey: SJZYUMQRXRXFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.258468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62166214
• LogD (pH = 7.4): 0.6220346
• Log P: 0.62204474
• Molar Refractivity: 79.1927 cm^3
• Polarizability: 28.53471 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -2.68
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 4