[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl][2-(7-methyl-1H-indol-3-yl)ethyl]amine

• ChemBase编号: 599476
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1(nc(cc1C)C)CC(NCCc1c2c([nH]c1)c(ccc2)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H26N4/c1-13-6-5-7-18-17(11-21-19(13)18)8-9-20-15(3)12-23-16(4)10-14(2)22-23/h5-7,10-11,15,20-21H,8-9,12H2,1-4H3
• InChIKey: TUZUSCSNMNEZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl][2-(7-methyl-1H-indol-3-yl)ethyl]amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl][2-(7-methyl-1H-indol-3-yl)ethyl]amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(7-methyl-1H-indol-3-yl)ethyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 17.488474
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.20832376
• LogD (pH = 7.4): 1.1290326
• Log P: 3.4095266
• 摩尔折射率: 107.3411 cm^3
• 极化性: 37.860664 Å^3
• 极化表面积: 45.64 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: 2
• Log P: 3.36
• LOG S: -3.33
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 6