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

• ChemBase编号: 573429
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1nc(c2sc(cc2)C)c(c1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cc(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C19H25N5OS/c1-12-10-24(22-18(12)14-8-7-13(2)26-14)11-17(25)20-16-9-15(19(3,4)5)21-23(16)6/h7-10H,11H2,1-6H3,(H,20,25)
• InChIKey: JHMSNGCSKRLWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-tert-butyl-1-methyl-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: 13.052544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7306075
• LogD (pH = 7.4): 4.7309494
• Log P: 4.7309546
• 摩尔折射率: 127.5255 cm^3
• 极化性: 40.60411 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.55
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5