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

• ChemBase编号: 578255
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1nc(c(c1)C)c1sccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cc(c(n1)c1cccs1)C
• InChI: InChI=1S/C18H23N5OS/c1-12-10-23(21-17(12)13-7-6-8-25-13)11-16(24)19-15-9-14(18(2,3)4)20-22(15)5/h6-10H,11H2,1-5H3,(H,19,24)
• InChIKey: HRBKKJFHVLGZHU-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-(thiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-[4-methyl-3-(thiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[4-methyl-3-(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): 4.084749
• LogD (pH = 7.4): 4.0850887
• Log P: 4.085094
• 摩尔折射率: 122.4692 cm^3
• 极化性: 38.845207 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: 3.77
• LOG S: -5.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5