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

• ChemBase编号: 345283
• 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)CCn1ncnc1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCn1cncn1)F
• InChI: InChI=1S/C17H20FN5O/c1-3-15-11(2)14-7-13(18)6-12(17(14)22-15)8-20-16(24)4-5-23-10-19-9-21-23/h6-7,9-10,22H,3-5,8H2,1-2H3,(H,20,24)
• InChIKey: MXQIYQCCQHIATQ-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.744577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.047515
• LogD (pH = 7.4): 2.0477548
• Log P: 2.0477579
• 摩尔折射率: 102.2688 cm^3
• 极化性: 34.6478 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6