5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 382759
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C14H15N5O3/c20-13(11-12(14(21)22)17-9-16-11)19-7-5-18(6-8-19)10-3-1-2-4-15-10/h1-4,9H,5-8H2,(H,16,17)(H,21,22)
• InChIKey: VNBBHGISDCHACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.326793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5283833
• LogD (pH = 7.4): -2.4181535
• Log P: -1.4801388
• 摩尔折射率: 79.3515 cm^3
• 极化性: 28.905252 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.15
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3