N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 381932
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C16H21N5O3/c1-10-6-12(24-20-10)7-11-8-23-9-13(11)17-16(22)15-19-18-14-4-2-3-5-21(14)15/h6,11,13H,2-5,7-9H2,1H3,(H,17,22)/t11-,13+/m1/s1
• InChIKey: NAJISUOGBQOFDK-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41664705
• LogD (pH = 7.4): -0.41657263
• Log P: -0.4165704
• Molar Refractivity: 88.3025 cm^3
• Polarizability: 32.219753 Å^3
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.27
• LOG S: -2.7
• Polar Surface Area: 95.07 Å^2
• Rotatable Bonds: 4