N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 554357
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1ncc(nc1)O)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H17FN4O2/c1-12-16-8-13(9-25-21(28)18-10-24-19(27)11-23-18)2-7-17(16)26-20(12)14-3-5-15(22)6-4-14/h2-8,10-11,26H,9H2,1H3,(H,24,27)(H,25,28)
• InChIKey: DOAZSWRRVGSAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-hydroxypyrazine-2-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-hydroxypyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.708711
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.3355184
• LogD (pH = 7.4): 3.333448
• Log P: 3.3355448
• 摩尔折射率: 103.6121 cm^3
• 极化性: 40.96301 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 3.37
• LOG S: -4.82
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4