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

• ChemBase编号: 528278
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(N1CCC(c2[nH]nc(c2)CC(=O)O)CC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cccc(c1)c1cn[nH]c1
• InChI: InChI=1S/C20H21N5O3/c26-19(27)10-17-9-18(24-23-17)13-4-6-25(7-5-13)20(28)15-3-1-2-14(8-15)16-11-21-22-12-16/h1-3,8-9,11-13H,4-7,10H2,(H,21,22)(H,23,24)(H,26,27)
• InChIKey: FBJBTMVYDDBQCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.061902
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.20744725
• LogD (pH = 7.4): -1.4625399
• Log P: 1.6636668
• 摩尔折射率: 105.1165 cm^3
• 极化性: 39.996037 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: 0.42
• LOG S: -2.33
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 5