N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 598588
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(noc(c1)CCC)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C13H19N5O2/c1-3-5-10-8-11(17-20-10)13(19)14-7-6-12-16-15-9-18(12)4-2/h8-9H,3-7H2,1-2H3,(H,14,19)
• InChIKey: LJKSNHORKPEVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.41039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50066304
• LogD (pH = 7.4): 0.50081915
• Log P: 0.5008249
• 摩尔折射率: 76.8331 cm^3
• 极化性: 27.493786 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.75
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7