[(3,7-dimethyl-1H-indol-2-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 687673
• 分子式: C23H26N4
• 平均质量: 358.47934
• 单一同位素质量: 358.21574685
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cccc2C)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C23H26N4/c1-15-9-8-12-20-16(2)22(26-23(15)20)14-24-17(3)21-13-25-27(18(21)4)19-10-6-5-7-11-19/h5-13,17,24,26H,14H2,1-4H3
• InChIKey: XKILQMPVQRVTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,7-dimethyl-1H-indol-2-yl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(3,7-dimethyl-1H-indol-2-yl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-[(3,7-dimethyl-1H-indol-2-yl)methyl]-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.09641
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2836642
• LogD (pH = 7.4): 3.98782
• Log P: 5.0036287
• 摩尔折射率: 112.8952 cm^3
• 极化性: 44.68194 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.06
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 5