ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 436468
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNCc1c(n[nH]c1)C(=O)OCC)F
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CNCc1cc(F)cc2c1[nH]c(c2C)CC
• InChI: InChI=1S/C19H23FN4O2/c1-4-16-11(3)15-7-14(20)6-12(17(15)23-16)8-21-9-13-10-22-24-18(13)19(25)26-5-2/h6-7,10,21,23H,4-5,8-9H2,1-3H3,(H,22,24)
• InChIKey: SEEMSMPGEHYAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]amino}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.969366
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5079343
• LogD (pH = 7.4): 3.1686819
• Log P: 3.5833561
• 摩尔折射率: 100.0257 cm^3
• 极化性: 38.430763 Å^3
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.45
• LOG S: -5.28
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 5