4-(1H-imidazol-1-yl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 412646
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C17H23N5O3/c1-3-4-13-11-14(20(2)19-13)15(23)21-8-5-17(6-9-21,16(24)25)22-10-7-18-12-22/h7,10-12H,3-6,8-9H2,1-2H3,(H,24,25)
• InChIKey: OSZIBEYNGQHNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• 极化性: 34.503956 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.3133376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32392728
• LogD (pH = 7.4): -1.0383259
• Log P: -0.3041779
• 摩尔折射率: 103.027 cm^3

Provided by Chembridge

• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.58