N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 423513
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(n1ncnc1)C)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(n1cncn1)C)F
• InChI: InChI=1S/C17H20FN5O/c1-4-15-10(2)14-6-13(18)5-12(16(14)22-15)7-20-17(24)11(3)23-9-19-8-21-23/h5-6,8-9,11,22H,4,7H2,1-3H3,(H,20,24)
• InChIKey: GEAIUVLTZRWRRK-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]-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.370597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3793178
• LogD (pH = 7.4): 2.3795068
• Log P: 2.3795094
• 摩尔折射率: 102.0633 cm^3
• 极化性: 34.647327 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.71
• LOG S: -3.06
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5