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

• ChemBase编号: 702478
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nnn(c1)CCC)NC(=O)Cn1ncc(c1)/C=C/c1ccccc1
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1ncc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-2-10-23-13-17(21-22-23)20-18(25)14-24-12-16(11-19-24)9-8-15-6-4-3-5-7-15/h3-9,11-13H,2,10,14H2,1H3,(H,20,25)/b9-8+
• InChIKey: WOIAZQZNRRIQEG-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(E)-2-phenylethenyl]-1H-pyrazol-1-yl}-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{4-[(E)-2-phenylethenyl]pyrazol-1-yl}-N-(1-propyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-{4-[(E)-2-phenylvinyl]-1H-pyrazol-1-yl}-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.843461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1739478
• LogD (pH = 7.4): 3.1738548
• Log P: 3.1740043
• 摩尔折射率: 121.6246 cm^3
• 极化性: 36.174477 Å^3
• 极化表面积: 77.63 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: 2.3
• LOG S: -3.62
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7