N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase编号: 466403
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NCc1noc(c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(c1)CNC(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-12-5-7-13(8-6-12)15-10-14(22-25-15)11-19-18(24)17-21-20-16-4-2-3-9-23(16)17/h5-8,10H,2-4,9,11H2,1H3,(H,19,24)
• InChIKey: WEJQYCHLNDQGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• 别名: N-{[5-(4-methylphenyl)isoxazol-3-yl]methyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.531769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6155642
• LogD (pH = 7.4): 1.6156323
• Log P: 1.6156361
• 摩尔折射率: 95.1023 cm^3
• 极化性: 35.72607 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.96
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4