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

• ChemBase编号: 322037
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1ncc(nc1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C22H19FN4O/c1-13-10-25-20(12-24-13)22(28)26-11-15-3-8-19-18(9-15)14(2)21(27-19)16-4-6-17(23)7-5-16/h3-10,12,27H,11H2,1-2H3,(H,26,28)
• InChIKey: SBRRCDJDTVONGQ-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-methylpyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methylpyrazine-2-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.827771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1760213
• LogD (pH = 7.4): 3.1760225
• Log P: 3.1760228
• 摩尔折射率: 105.9092 cm^3
• 极化性: 42.13311 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 4.18
• LOG S: -5.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4