1-(6-methylpyridazin-3-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 769928
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C14H17N5O2/c1-11-3-4-12(17-16-11)18-9-5-14(6-10-18,13(20)21)19-8-2-7-15-19/h2-4,7-8H,5-6,9-10H2,1H3,(H,20,21)
• InChIKey: QYGQXCTXMJEOSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridazin-3-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methylpyridazin-3-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(6-methylpyridazin-3-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2937803
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6377592
• LogD (pH = 7.4): -2.8672135
• Log P: -0.7537661
• 摩尔折射率: 89.6468 cm^3
• 极化性: 28.737946 Å^3
• 极化表面积: 84.14 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: 0.12
• LOG S: -2.31
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3