4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyridazine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 537455
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2nnccc2)CC1
• Canonical SMILES: O=C(c1cccnn1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H23N5O3/c1-17(2,3)14-6-10-23(21-14)18(16(25)26)7-11-22(12-8-18)15(24)13-5-4-9-19-20-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,25,26)
• InChIKey: FKJRQLOOWJWBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(pyridazine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyridazin-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4661674
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75985235
• LogD (pH = 7.4): -2.0700986
• Log P: 1.0683286
• 摩尔折射率: 107.1069 cm^3
• 极化性: 35.972847 Å^3
• 极化表面积: 101.21 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: 0.23
• LOG S: -3.31
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4