2-(5-{1-[6-(propan-2-yl)-1H-indole-2-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 572112
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cc2c([nH]1)cc(cc2)C(C)C
• InChI: InChI=1S/C22H26N4O3/c1-13(2)15-3-4-16-10-20(23-18(16)9-15)22(29)26-7-5-14(6-8-26)19-11-17(24-25-19)12-21(27)28/h3-4,9-11,13-14,23H,5-8,12H2,1-2H3,(H,24,25)(H,27,28)
• InChIKey: MXYCYJSKTVFITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[6-(propan-2-yl)-1H-indole-2-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: {5-[1-(6-isopropyl-1H-indole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• 别名: (5-{1-[(6-isopropyl-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.059621
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5198749
• LogD (pH = 7.4): -0.15018998
• Log P: 2.9760296
• 摩尔折射率: 111.4477 cm^3
• 极化性: 42.885128 Å^3
• 极化表面积: 102.08 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: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -3.15
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5