N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 642153
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)C1CCN(c2ncccn2)CC1
• Canonical SMILES: CC(C(n1nccc1NC(=O)C1CCN(CC1)c1ncccn1)C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)14(3)24-16(5-10-21-24)22-17(25)15-6-11-23(12-7-15)18-19-8-4-9-20-18/h4-5,8-10,13-15H,6-7,11-12H2,1-3H3,(H,22,25)
• InChIKey: FIEHKKAPNHBWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.439909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5196822
• LogD (pH = 7.4): 2.5219774
• Log P: 2.5220072
• 摩尔折射率: 110.0758 cm^3
• 极化性: 36.73757 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5