4-(6-phenylpyridazin-3-yl)piperazine-2-carboxylic acid

• ChemBase编号: 386280
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: N1(c2nnc(cc2)c2ccccc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C15H16N4O2/c20-15(21)13-10-19(9-8-16-13)14-7-6-12(17-18-14)11-4-2-1-3-5-11/h1-7,13,16H,8-10H2,(H,20,21)
• InChIKey: JXJIUDHXWJIBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-phenylpyridazin-3-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(6-phenylpyridazin-3-yl)piperazine-2-carboxylic acid
• 别名: 4-(6-phenylpyridazin-3-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1824682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8063912
• LogD (pH = 7.4): -0.8136011
• Log P: -0.8060613
• 摩尔折射率: 79.856 cm^3
• 极化性: 31.143713 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -3.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3