4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 399248
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(CN(c2nnc(c3c(OC)cccc3)cc2)CCN1C)C(=O)O
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C17H20N4O3/c1-20-9-10-21(11-14(20)17(22)23)16-8-7-13(18-19-16)12-5-3-4-6-15(12)24-2/h3-8,14H,9-11H2,1-2H3,(H,22,23)
• InChIKey: GINFCANFWUEWEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8998888
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8319138
• LogD (pH = 7.4): -0.8908341
• Log P: -0.83230686
• 摩尔折射率: 91.6139 cm^3
• 极化性: 35.50857 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.36
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4