1-methyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 731662
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: C1(N(CCN(C1)Cc1oc(c2n[nH]cc2)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C14H18N4O3/c1-17-6-7-18(9-12(17)14(19)20)8-10-2-3-13(21-10)11-4-5-15-16-11/h2-5,12H,6-9H2,1H3,(H,15,16)(H,19,20)
• InChIKey: RDETYCMCQFSJCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7980068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9149952
• LogD (pH = 7.4): -1.9864627
• Log P: -1.9124916
• 摩尔折射率: 77.2007 cm^3
• 极化性: 30.69483 Å^3
• 极化表面积: 85.6 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: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.39
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 4