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

• ChemBase编号: 320944
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C1(CN(c2nnc(cc2)c2ccccc2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-19-9-10-20(11-14(19)16(21)22)15-8-7-13(17-18-15)12-5-3-2-4-6-12/h2-8,14H,9-11H2,1H3,(H,21,22)
• InChIKey: JLNJBTYFGTXPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(6-phenylpyridazin-3-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(6-phenylpyridazin-3-yl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-(6-phenylpyridazin-3-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0226845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6730616
• LogD (pH = 7.4): -0.72978157
• Log P: -0.67402345
• 摩尔折射率: 85.1507 cm^3
• 极化性: 32.98607 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.15
• LOG S: -4.43
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3