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

• ChemBase编号: 461846
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-17(27)11-15-10-16(24-23-15)13-6-8-25(9-7-13)20(28)19-18(21-12-22-19)14-4-2-1-3-5-14/h1-5,10,12-13H,6-9,11H2,(H,21,22)(H,23,24)(H,26,27)
• InChIKey: DFWKIXLQJZONCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC传统名: {5-[1-(5-phenyl-3H-imidazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8568585
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.10333256
• LogD (pH = 7.4): -1.5580187
• Log P: 0.9039016
• 摩尔折射率: 103.8894 cm^3
• 极化性: 40.014465 Å^3
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.32
• LOG S: -3.09
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5