2-(5-{1-[2-(pyrimidin-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 756359
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)Cc2ncccn2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1ncccn1
• InChI: InChI=1S/C16H19N5O3/c22-15(10-14-17-4-1-5-18-14)21-6-2-11(3-7-21)13-8-12(19-20-13)9-16(23)24/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,19,20)(H,23,24)
• InChIKey: PJOVVUFHJACQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[2-(pyrimidin-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[2-(pyrimidin-2-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: {5-[1-(pyrimidin-2-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.059856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.984298
• LogD (pH = 7.4): -2.67714
• Log P: 0.47233453
• 摩尔折射率: 86.6695 cm^3
• 极化性: 32.58216 Å^3
• 极化表面积: 112.07 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: 6
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.51
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 5