1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 620814
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: C(=O)(C(=O)N1CCN(Cc2nc(sc2)C)CC1)c1n(ccc1)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C16H20N4O2S/c1-12-17-13(11-23-12)10-19-6-8-20(9-7-19)16(22)15(21)14-4-3-5-18(14)2/h3-5,11H,6-10H2,1-2H3
• InChIKey: BIGKZJNTZKVZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7414073
• LogD (pH = 7.4): 0.78874224
• Log P: 0.7893804
• 摩尔折射率: 89.1939 cm^3
• 极化性: 33.914074 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.34
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4