1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 387730
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: C1(N(Cc2[nH]nc(c2)CC)CCN(c2ncccn2)C1)C(=O)O
• Canonical SMILES: CCc1n[nH]c(c1)CN1CCN(CC1C(=O)O)c1ncccn1
• InChI: InChI=1S/C15H20N6O2/c1-2-11-8-12(19-18-11)9-20-6-7-21(10-13(20)14(22)23)15-16-4-3-5-17-15/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,18,19)(H,22,23)
• InChIKey: ROMPTYSZTLYZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-[(5-ethyl-2H-pyrazol-3-yl)methyl]-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8470168
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8977519
• LogD (pH = 7.4): -2.178528
• Log P: -0.55387676
• 摩尔折射率: 86.3728 cm^3
• 极化性: 32.08905 Å^3
• 极化表面积: 98.24 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: 1.39
• LOG S: -4.76
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5