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

• ChemBase编号: 769927
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1c(cnn1CC)NC(=O)Cn1nc(c2scc(c2)CN(C)C)cc1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc(n1)c1scc(c1)CN(C)C
• InChI: InChI=1S/C16H21N7OS/c1-4-23-17-8-15(20-23)18-16(24)10-22-6-5-13(19-22)14-7-12(11-25-14)9-21(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,20,24)
• InChIKey: RVWYPCYIRAKERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(dimethylamino)methyl]thiophen-2-yl}-1H-pyrazol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-(3-{4-[(dimethylamino)methyl]thiophen-2-yl}pyrazol-1-yl)-N-(2-ethyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-(3-{4-[(dimethylamino)methyl]-2-thienyl}-1H-pyrazol-1-yl)-N-(2-ethyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.828609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0774584
• LogD (pH = 7.4): 0.6793074
• Log P: 1.768437
• 摩尔折射率: 122.4142 cm^3
• 极化性: 37.810757 Å^3
• 极化表面积: 80.87 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.37
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7