4-(4-methyl-1H-pyrazol-1-yl)-1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid

• ChemBase编号: 361376
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)/C=C/c2cn(nc2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)/C=C/c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-13-9-19-22(11-13)17(16(24)25)5-7-21(8-6-17)15(23)4-3-14-10-18-20(2)12-14/h3-4,9-12H,5-8H2,1-2H3,(H,24,25)/b4-3+
• InChIKey: XYDLRNDDMRAXIJ-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.615177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2417823
• LogD (pH = 7.4): -2.6841912
• Log P: 0.50597775
• 摩尔折射率: 115.1689 cm^3
• 极化性: 34.523766 Å^3
• 极化表面积: 93.25 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: 0.3
• LOG S: -3.27
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4