N-{2-methyl-1-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase编号: 332065
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1nc(nn1c1ccnc(c1)C)C)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-9(2)14(18-12(5)21)15-17-11(4)19-20(15)13-6-7-16-10(3)8-13/h6-9,14H,1-5H3,(H,18,21)
• InChIKey: YSWIBWZJUAUYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}acetamide
• IUPAC传统名: N-{2-methyl-1-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]propyl}acetamide
• 别名: N-{2-methyl-1-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.842058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.107920565
• LogD (pH = 7.4): 0.7002375
• Log P: 1.378155
• 摩尔折射率: 81.3865 cm^3
• 极化性: 31.404016 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4