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

• ChemBase编号: 738755
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1nccnc1)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cnccn1
• InChI: InChI=1S/C21H17FN4O/c1-13-17-10-14(11-25-21(27)19-12-23-8-9-24-19)2-7-18(17)26-20(13)15-3-5-16(22)6-4-15/h2-10,12,26H,11H2,1H3,(H,25,27)
• InChIKey: PDSIZQXAJWXNFO-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}pyrazine-2-carboxamide
• IUPAC传统名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrazine-2-carboxamide
• 别名: N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0446522
• LogD (pH = 7.4): 3.0446522
• Log P: 3.0446525
• 摩尔折射率: 101.3177 cm^3
• 极化性: 40.36624 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: 3.72
• LOG S: -5.0
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4