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

• ChemBase编号: 717748
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(nc(c(c1C)c1cc(c(cc1)OC)OC)C)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)nn(c1C)CC(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C19H24N6O3/c1-6-25-20-10-17(23-25)21-18(26)11-24-13(3)19(12(2)22-24)14-7-8-15(27-4)16(9-14)28-5/h7-10H,6,11H2,1-5H3,(H,21,23,26)
• InChIKey: RYXGFSRAJZPOPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6783775
• LogD (pH = 7.4): 1.6794605
• Log P: 1.6796309
• 摩尔折射率: 130.0212 cm^3
• 极化性: 40.653187 Å^3
• 极化表面积: 96.09 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.27
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 7