5-methyl-3-({4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-1H-indole-2-carboxylic acid

• ChemBase编号: 659180
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCC(CC1)c1[nH]nc(c1)C(C)C)c([nH]2)C(=O)O
• InChI: InChI=1S/C22H28N4O2/c1-13(2)19-11-20(25-24-19)15-6-8-26(9-7-15)12-17-16-10-14(3)4-5-18(16)23-21(17)22(27)28/h4-5,10-11,13,15,23H,6-9,12H2,1-3H3,(H,24,25)(H,27,28)
• InChIKey: UZAHZSRBXCJJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3562553
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1633654
• LogD (pH = 7.4): 1.1628548
• Log P: 1.1651609
• 摩尔折射率: 112.0825 cm^3
• 极化性: 43.244343 Å^3
• 极化表面积: 85.01 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: 3.83
• LOG S: -5.25
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5