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

• ChemBase编号: 375095
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c(nn(c1)CC)C)CN1C(CN(c2ncccn2)CC1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1)CN1CCN(CC1C(=O)O)c1ncccn1)C
• InChI: InChI=1S/C16H22N6O2/c1-3-22-10-13(12(2)19-22)9-20-7-8-21(11-14(20)15(23)24)16-17-5-4-6-18-16/h4-6,10,14H,3,7-9,11H2,1-2H3,(H,23,24)
• InChIKey: GJZMOXARDFFJBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9418843
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2433978
• LogD (pH = 7.4): -2.2696893
• Log P: -1.1442182
• 摩尔折射率: 101.833 cm^3
• 极化性: 33.843178 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 1.24
• LOG S: -4.74
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5