4-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carbonyl]piperazin-2-one

• ChemBase编号: 532189
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(n2c(ccc2C)C)c(c(s1)C)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1sc(c(c1n1c(C)ccc1C)C)C
• InChI: InChI=1S/C17H21N3O2S/c1-10-5-6-11(2)20(10)15-12(3)13(4)23-16(15)17(22)19-8-7-18-14(21)9-19/h5-6H,7-9H2,1-4H3,(H,18,21)
• InChIKey: LUBXGLMMXMWBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethylthiophene-2-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[3-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-2-carbonyl]piperazin-2-one
• 别名: 4-{[3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5-dimethyl-2-thienyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.507961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.427235
• LogD (pH = 7.4): 2.427235
• Log P: 2.427235
• 摩尔折射率: 102.8035 cm^3
• 极化性: 34.70624 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.13
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 2