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

• ChemBase编号: 655428
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(noc(c1)CCC)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C12H17N5O2/c1-4-5-9-6-10(16-19-9)12(18)14-8(2)11-15-13-7-17(11)3/h6-8H,4-5H2,1-3H3,(H,14,18)
• InChIKey: QKKINCVSUQOPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4756502
• LogD (pH = 7.4): 0.47576284
• Log P: 0.47576848
• 摩尔折射率: 71.879 cm^3
• 极化性: 25.66654 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.35
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5