2-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

• ChemBase编号: 633290
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccs1)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C17H17N5O3S/c23-15(11-22-16(24)13-3-1-5-21(13)12-18-22)19-6-8-20(9-7-19)17(25)14-4-2-10-26-14/h1-5,10,12H,6-9,11H2
• InChIKey: FDTLIGVEAFLBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl}pyrrolo[1,2-d][1,2,4]triazin-1-one
• 别名: 2-{2-oxo-2-[4-(2-thienylcarbonyl)piperazin-1-yl]ethyl}pyrrolo[1,2-d][1,2,4]triazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.586479
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11109005
• LogD (pH = 7.4): -0.110947646
• Log P: -0.11094583
• 摩尔折射率: 95.7838 cm^3
• 极化性: 35.469948 Å^3
• 极化表面积: 78.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.88
• 极化表面积: 79.92 Å^2
• 可自由旋转的化学键: 3