2-[5-(1-ethyl-1H-pyrazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 749846
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2nn(cc2)CC)nc(nn1CCc1ccccc1)CC(=O)N
• Canonical SMILES: CCn1ccc(n1)c1nc(nn1CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C17H20N6O/c1-2-22-10-9-14(20-22)17-19-16(12-15(18)24)21-23(17)11-8-13-6-4-3-5-7-13/h3-7,9-10H,2,8,11-12H2,1H3,(H2,18,24)
• InChIKey: FLHXLBQUKZYZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-1H-pyrazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-ethylpyrazol-3-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(1-ethyl-1H-pyrazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.751742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3568022
• LogD (pH = 7.4): 2.3568091
• Log P: 2.3568091
• 摩尔折射率: 124.6754 cm^3
• 极化性: 34.95886 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.41
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7