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

• ChemBase编号: 656118
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(n(ncc1)C)NC(=O)Cn1nc(c2sc(cc2)C)cc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1ccc(s1)C
• InChI: InChI=1S/C14H15N5OS/c1-10-3-4-12(21-10)11-6-8-19(17-11)9-14(20)16-13-5-7-15-18(13)2/h3-8H,9H2,1-2H3,(H,16,20)
• InChIKey: HRJSWUXYBLTYRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.562647 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
• Acid pKa: 13.07724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2865207
• LogD (pH = 7.4): 2.2866244
• Log P: 2.2866266
• 摩尔折射率: 104.1904 cm^3

Provided by Chembridge

• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.31