1-methyl-4-[6-(propan-2-yl)pyridazin-3-yl]piperazine-2-carboxylic acid

• ChemBase编号: 537740
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: C1(CN(c2nnc(cc2)C(C)C)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1ccc(nn1)C(C)C
• InChI: InChI=1S/C13H20N4O2/c1-9(2)10-4-5-12(15-14-10)17-7-6-16(3)11(8-17)13(18)19/h4-5,9,11H,6-8H2,1-3H3,(H,18,19)
• InChIKey: CNOTZJDYMQIIBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9588131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3409382
• LogD (pH = 7.4): -1.3902683
• Log P: -1.3388486
• 摩尔折射率: 74.1794 cm^3
• 极化性: 27.514776 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: 0.58
• LOG S: -3.69
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3