1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 742270
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCCn1ccnc1C
• InChI: InChI=1S/C17H23N5O3/c1-14-18-8-13-20(14)9-2-4-15(23)21-11-5-17(6-12-21,16(24)25)22-10-3-7-19-22/h3,7-8,10,13H,2,4-6,9,11-12H2,1H3,(H,24,25)
• InChIKey: WEWHVEHEPYBBIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.707255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.513912
• LogD (pH = 7.4): -1.8363518
• Log P: -1.529723
• 摩尔折射率: 102.0536 cm^3
• 极化性: 34.784462 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.08
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6