[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 531812
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cccc2c1[nH]c(c2C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C18H24N4/c1-13-14(2)20-18-16(6-5-7-17(13)18)12-21(3)9-8-15-10-19-22(4)11-15/h5-7,10-11,20H,8-9,12H2,1-4H3
• InChIKey: HTXJCOIJUZLGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.269657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19755833
• LogD (pH = 7.4): 1.1440611
• Log P: 3.1673818
• 摩尔折射率: 104.1491 cm^3
• 极化性: 36.093353 Å^3
• 极化表面积: 36.85 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: 1
• Log P: 2.88
• LOG S: -2.81
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5