{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 583871
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1C)cccc2)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C21H30N4O2S/c1-5-7-12-25-17(13-22-21(25)28(26,27)6-2)14-24(4)15-20-16(3)18-10-8-9-11-19(18)23-20/h8-11,13,23H,5-7,12,14-15H2,1-4H3
• InChIKey: QCNKDZCWCHEKFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1398463
• LogD (pH = 7.4): 3.5453243
• Log P: 3.553962
• 摩尔折射率: 114.9636 cm^3
• 极化性: 45.877716 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: 3.9
• LOG S: -3.42
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6