N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 543819
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1nc(c2sc(cc2)C)c(c1)C
• Canonical SMILES: Cc1ccc(s1)c1nn(cc1C)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C16H19N5OS/c1-10-8-21(19-16(10)13-6-5-12(3)23-13)9-15(22)17-14-7-11(2)18-20(14)4/h5-8H,9H2,1-4H3,(H,17,22)
• InChIKey: UTGISXVUSAUKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(5-methyl-2-thienyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.067147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9307225
• LogD (pH = 7.4): 2.9314086
• Log P: 2.9314182
• 摩尔折射率: 113.8231 cm^3
• 极化性: 35.0849 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.12
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4