2-{5-[1-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase编号: 384562
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-13-17(25-7-3-2-4-18(25)21-13)12-19(26)24-8-5-14(6-9-24)16-10-15(22-23-16)11-20(27)28/h2-4,7,10,14H,5-6,8-9,11-12H2,1H3,(H,22,23)(H,27,28)
• InChIKey: LPSOWGVIPHBNED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1617625
• LogD (pH = 7.4): -2.2360816
• Log P: -1.104767
• 摩尔折射率: 104.6917 cm^3
• 极化性: 39.05551 Å^3
• 极化表面积: 103.59 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: 2
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 5