{[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine

• ChemBase编号: 857570
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCCC)CNC
• Canonical SMILES: CNCc1nc(nn1CCCC)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H21N5/c1-3-4-9-21-15(11-17-2)19-16(20-21)13-10-18-14-8-6-5-7-12(13)14/h5-8,10,17-18H,3-4,9,11H2,1-2H3
• InChIKey: WYAZHWPRJVZCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)amine
• IUPAC传统名: {[2-butyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl}(methyl)amine
• 别名: 1-[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.239261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7681147
• LogD (pH = 7.4): 2.5028036
• Log P: 3.1013377
• 摩尔折射率: 107.0817 cm^3
• 极化性: 34.293602 Å^3
• 极化表面积: 58.53 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: 2.84
• LOG S: -2.68
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6