4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 315219
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C17H23N5O2/c1-16(2,3)13-5-10-22(20-13)17(14(23)24)6-11-21(12-7-17)15-18-8-4-9-19-15/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,23,24)
• InChIKey: LFZSCZFIUQJOQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8990204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8235175
• LogD (pH = 7.4): -0.6271411
• Log P: 2.050998
• 摩尔折射率: 101.9396 cm^3
• 极化性: 34.227127 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.69
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4