[(1-ethyl-1H-imidazol-2-yl)methyl][(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amine

• ChemBase编号: 489415
• 分子式: C17H21FN4
• 平均质量: 300.3738432
• 单一同位素质量: 300.17502491
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1n(ccn1)CC)F
• Canonical SMILES: CCn1ccnc1CNCc1cc(F)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H21FN4/c1-4-22-6-5-20-16(22)10-19-9-13-7-14(18)8-15-11(2)12(3)21-17(13)15/h5-8,19,21H,4,9-10H2,1-3H3
• InChIKey: ISAGKQHCZCFYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl][(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl][(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.315456
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0330833
• LogD (pH = 7.4): 2.4866884
• Log P: 2.7456949
• 摩尔折射率: 87.3395 cm^3
• 极化性: 33.92356 Å^3
• 极化表面积: 45.64 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: 2.29
• LOG S: -3.81
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4