N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 640510
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1[nH]nc(c1)c1ccccc1O)F
• InChI: InChI=1S/C22H21FN4O2/c1-3-17-12(2)16-9-14(23)8-13(21(16)25-17)11-24-22(29)19-10-18(26-27-19)15-6-4-5-7-20(15)28/h4-10,25,28H,3,11H2,1-2H3,(H,24,29)(H,26,27)
• InChIKey: MWIBBBSNTFIBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.814458
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 4.2024827
• LogD (pH = 7.4): 4.186451
• Log P: 4.2026997
• 摩尔折射率: 110.9735 cm^3
• 极化性: 43.18361 Å^3
• 极化表面积: 93.8 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: 3
• 质子供体: 4
• Log P: 2.9
• LOG S: -3.96
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5