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

• ChemBase编号: 498332
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(ncnn1CC)C(NC(=O)c1cc(ncc1)CCC)C
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC(c1ncnn1CC)C
• InChI: InChI=1S/C15H21N5O/c1-4-6-13-9-12(7-8-16-13)15(21)19-11(3)14-17-10-18-20(14)5-2/h7-11H,4-6H2,1-3H3,(H,19,21)
• InChIKey: VJKOXQZIZLDGFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5610377
• LogD (pH = 7.4): 1.5707906
• Log P: 1.5709167
• 摩尔折射率: 92.9552 cm^3
• 极化性: 30.525734 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6