[(1-ethyl-1H-indol-4-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 537747
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c12ccn(c1cccc2CN(CCc1cn(nc1)C)C)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H24N4/c1-4-22-11-9-17-16(6-5-7-18(17)22)14-20(2)10-8-15-12-19-21(3)13-15/h5-7,9,11-13H,4,8,10,14H2,1-3H3
• InChIKey: OTVWLVAFLVEHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-indol-4-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(1-ethylindol-4-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(1-ethyl-1H-indol-4-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.36920244
• LogD (pH = 7.4): 0.85224575
• Log P: 3.034883
• 摩尔折射率: 103.6035 cm^3
• 极化性: 36.17287 Å^3
• 极化表面积: 25.99 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: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.81
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 6