2-{4-[5-(aminomethyl)thiophen-2-yl]-1H-pyrazol-1-yl}-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 558250
• 分子式: C20H20N6OS
• 平均质量: 392.4774
• 单一同位素质量: 392.14193029
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)Cn1ncc(c2sc(cc2)CN)c1
• Canonical SMILES: NCc1ccc(s1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C20H20N6OS/c1-14-9-19(26(24-14)16-5-3-2-4-6-16)23-20(27)13-25-12-15(11-22-25)18-8-7-17(10-21)28-18/h2-9,11-12H,10,13,21H2,1H3,(H,23,27)
• InChIKey: FPMBMHMVUVZECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(aminomethyl)thiophen-2-yl]-1H-pyrazol-1-yl}-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{4-[5-(aminomethyl)thiophen-2-yl]pyrazol-1-yl}-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-{4-[5-(aminomethyl)-2-thienyl]-1H-pyrazol-1-yl}-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.752765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54513305
• LogD (pH = 7.4): 0.89083457
• Log P: 2.302452
• 摩尔折射率: 121.8134 cm^3
• 极化性: 43.430027 Å^3
• 极化表面积: 90.76 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: 2
• Log P: 2.93
• LOG S: -4.56
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 6