2-{3-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 400262
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(nnn(c1)C)NC(=O)Cn1nc(c2cn(nc2)c2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccn(n1)CC(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C18H18N8O2/c1-24-11-17(21-23-24)20-18(27)12-25-8-7-16(22-25)13-9-19-26(10-13)14-3-5-15(28-2)6-4-14/h3-11H,12H2,1-2H3,(H,20,27)
• InChIKey: AQACDWFJNXFQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-{3-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrazol-1-yl}-N-(1-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[1'-(4-methoxyphenyl)-1H,1'H-3,4'-bipyrazol-1-yl]-N-(1-methyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.844675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.916009
• LogD (pH = 7.4): 1.915907
• Log P: 1.9160558
• 摩尔折射率: 126.4863 cm^3
• 极化性: 39.86156 Å^3
• 极化表面积: 104.68 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.14
• 极化表面积: 104.68 Å^2
• 可自由旋转的化学键: 6