2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-5-fluoro-3-methyl-1H-indole

• ChemBase编号: 741452
• 分子式: C20H25FN4
• 平均质量: 340.4377032
• 单一同位素质量: 340.20632504
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C20H25FN4/c1-3-14-11-22-24-20(14)15-6-8-25(9-7-15)12-19-13(2)17-10-16(21)4-5-18(17)23-19/h4-5,10-11,15,23H,3,6-9,12H2,1-2H3,(H,22,24)
• InChIKey: SDBYXVLHEVTOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479032
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.99040186
• LogD (pH = 7.4): 2.7151787
• Log P: 3.9649396
• 摩尔折射率: 100.892 cm^3
• 极化性: 38.72148 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.62
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 4