1-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 665911
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C15H19N5O4/c1-2-12-13(16-9-24-12)14(21)19-5-3-4-10(6-19)7-20-8-11(15(22)23)17-18-20/h8-10H,2-7H2,1H3,(H,22,23)
• InChIKey: VAXUTRFPNOPDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0244045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.716819
• LogD (pH = 7.4): -2.748109
• Log P: 0.72352105
• 摩尔折射率: 95.3257 cm^3
• 极化性: 31.140644 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.98
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5