5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 689720
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)c1nc[nH]c1C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C15H17N5O3/c21-14(12-13(15(22)23)18-10-17-12)20-6-4-19(5-7-20)9-11-2-1-3-16-8-11/h1-3,8,10H,4-7,9H2,(H,17,18)(H,22,23)
• InChIKey: TYZPYBNCKCFTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1067224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8377674
• LogD (pH = 7.4): -3.5949776
• Log P: -2.8151348
• 摩尔折射率: 83.1521 cm^3
• 极化性: 31.095043 Å^3
• 极化表面积: 102.42 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: -0.98
• LOG S: -0.67
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4