{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 741468
• 分子式: C20H27FN4O2S
• 平均质量: 406.5173832
• 单一同位素质量: 406.18387534
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1[nH]c2c(c1)cc(cc2)F)C
• InChI: InChI=1S/C20H27FN4O2S/c1-4-6-9-25-18(12-22-20(25)28(26,27)5-2)14-24(3)13-17-11-15-10-16(21)7-8-19(15)23-17/h7-8,10-12,23H,4-6,9,13-14H2,1-3H3
• InChIKey: IQLAKCLHSIPDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(5-fluoro-1H-indol-2-yl)methyl]methylamine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.733383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8360057
• LogD (pH = 7.4): 3.1765962
• Log P: 3.1832426
• 摩尔折射率: 110.1388 cm^3
• 极化性: 43.760006 Å^3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.54
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6