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

• ChemBase编号: 447789
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c2c([nH]c1)ccc(c2)C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cc(C)cc2)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H22N4/c1-12-5-6-17-16(7-12)15(8-18-17)11-20(3)10-14-9-19-21(4)13(14)2/h5-9,18H,10-11H2,1-4H3
• InChIKey: WMCOBVHPDWUPHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.234762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.100074686
• LogD (pH = 7.4): 1.8666447
• Log P: 2.8787205
• 摩尔折射率: 99.3941 cm^3
• 极化性: 34.324757 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.51
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4