[(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine

• ChemBase编号: 748352
• 分子式: C15H17FN4S
• 平均质量: 304.3856832
• 单一同位素质量: 304.11579578
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(Cc1c(nns1)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)F)Cc1snnc1C
• InChI: InChI=1S/C15H17FN4S/c1-9-12-6-11(16)4-5-13(12)17-14(9)7-20(3)8-15-10(2)18-19-21-15/h4-6,17H,7-8H2,1-3H3
• InChIKey: DYRJVMWIFFNRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• IUPAC传统名: [(5-fluoro-3-methyl-1H-indol-2-yl)methyl](methyl)[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amine
• 别名: 1-(5-fluoro-3-methyl-1H-indol-2-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 16.810822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.745784
• LogD (pH = 7.4): 3.045428
• Log P: 3.1665494
• 摩尔折射率: 84.1085 cm^3
• 极化性: 32.27161 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.4
• LOG S: -3.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4