1-(1H-1,3-benzodiazole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 709743
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2)n1cccn1
• InChI: InChI=1S/C17H17N5O3/c23-15(12-2-3-13-14(10-12)19-11-18-13)21-8-4-17(5-9-21,16(24)25)22-7-1-6-20-22/h1-3,6-7,10-11H,4-5,8-9H2,(H,18,19)(H,24,25)
• InChIKey: FFCQQBQZWLFVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-1,3-benzodiazole-5-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-benzimidazol-5-ylcarbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5582285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1194341
• LogD (pH = 7.4): -2.6684046
• Log P: -0.51322097
• 摩尔折射率: 100.3891 cm^3
• 极化性: 34.73842 Å^3
• 极化表面积: 104.11 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: -0.25
• LOG S: -2.77
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3