[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(2-methyl-1H-indol-3-yl)ethyl]amine

• ChemBase编号: 320569
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(c([nH]nc1C)C)CN(CCc1c([nH]c2c1cccc2)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H24N4/c1-12-15(16-7-5-6-8-18(16)19-12)9-10-22(4)11-17-13(2)20-21-14(17)3/h5-8,19H,9-11H2,1-4H3,(H,20,21)
• InChIKey: OSFLRJYFLVMNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(2-methyl-1H-indol-3-yl)ethyl]amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(2-methyl-1H-indol-3-yl)ethyl]amine
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methyl-1H-indol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.04489
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.3590536
• LogD (pH = 7.4): 1.2161958
• Log P: 2.8612156
• 摩尔折射率: 93.6331 cm^3
• 极化性: 36.092014 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.51
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5