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

• ChemBase编号: 682127
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cc(cc2)OC)C)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-15-20-12-19(28-4)10-11-22(20)26-23(15)14-24-16(2)21-13-25-27(17(21)3)18-8-6-5-7-9-18/h5-13,16,24,26H,14H2,1-4H3
• InChIKey: PWGSXMSFTDHPJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.047232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6185358
• LogD (pH = 7.4): 3.3243716
• Log P: 4.3325357
• 摩尔折射率: 114.3172 cm^3
• 极化性: 45.3806 Å^3
• 极化表面积: 54.87 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: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.39
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 5