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

• ChemBase编号: 713282
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: n1(c(c(cn1)C(NCc1[nH]c2c(c1C)cc(cc2)OC)C)C)c1cc(F)ccc1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H25FN4O/c1-14-20-11-19(29-4)8-9-22(20)27-23(14)13-25-15(2)21-12-26-28(16(21)3)18-7-5-6-17(24)10-18/h5-12,15,25,27H,13H2,1-4H3
• InChIKey: KBTMQVVTSKMOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]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): 1.7612811
• LogD (pH = 7.4): 3.467129
• Log P: 4.475238
• 摩尔折射率: 114.5336 cm^3
• 极化性: 44.959637 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: 4.05
• LOG S: -5.76
• 极化表面积: 54.87 Å^2
• 可自由旋转的化学键: 5