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

• ChemBase编号: 653957
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nn(cc1C)CC(=O)Nc1n(ncc1)C)c1sc(cc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1cc(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C15H17N5OS/c1-10-8-20(18-15(10)12-5-4-11(2)22-12)9-14(21)17-13-6-7-16-19(13)3/h4-8H,9H2,1-3H3,(H,17,21)
• InChIKey: PFRYDZLESRUOOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.077235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.799942
• LogD (pH = 7.4): 2.800046
• Log P: 2.800048
• 摩尔折射率: 109.2316 cm^3
• 极化性: 33.32527 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: 2.44
• LOG S: -3.59
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4