3-butyl-1-methyl-4-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 482609
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-5-7-14-18(24)20(2)9-10-22(14)17(23)13-12-15(21(3)19-13)16-8-6-11-25-16/h6,8,11-12,14H,4-5,7,9-10H2,1-3H3
• InChIKey: BECDFAUBWPYBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.086775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3566144
• LogD (pH = 7.4): 2.356615
• Log P: 2.356615
• 摩尔折射率: 109.3159 cm^3
• 极化性: 38.406864 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5