2-{5-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 362270
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)c1cc2nc[nH]c2cc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H19N5O3/c24-17(25)9-13-8-15(22-21-13)11-3-5-23(6-4-11)18(26)12-1-2-14-16(7-12)20-10-19-14/h1-2,7-8,10-11H,3-6,9H2,(H,19,20)(H,21,22)(H,24,25)
• InChIKey: UPYINEZGJJOKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: {5-[1-(1H-benzimidazol-5-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0077105
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.37462965
• LogD (pH = 7.4): -2.008888
• Log P: -0.058945253
• 摩尔折射率: 95.2034 cm^3
• 极化性: 36.570896 Å^3
• 极化表面积: 114.97 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: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.69
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 4