2-{3,5-dimethyl-4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 743724
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(c(c1C)/C=C/c1ccccc1)C)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1nc(c(c1C)/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-4-25-20-12-18(23-25)21-19(26)13-24-15(3)17(14(2)22-24)11-10-16-8-6-5-7-9-16/h5-12H,4,13H2,1-3H3,(H,21,23,26)/b11-10+
• InChIKey: WERLDBHBASVFQO-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-4-[(E)-2-phenylethenyl]pyrazol-1-yl}-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-{3,5-dimethyl-4-[(E)-2-phenylvinyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6861846
• LogD (pH = 7.4): 2.6874168
• Log P: 2.687589
• 摩尔折射率: 127.4134 cm^3
• 极化性: 37.842567 Å^3
• 极化表面积: 77.63 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: 2.8
• LOG S: -4.15
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6