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

• ChemBase编号: 610495
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(c(c(cn1)C(NCc1cn(c2c1cccc2)CC(=O)N)C)C)c1cc(F)ccc1
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H24FN5O/c1-15(21-12-27-29(16(21)2)19-7-5-6-18(24)10-19)26-11-17-13-28(14-23(25)30)22-9-4-3-8-20(17)22/h3-10,12-13,15,26H,11,14H2,1-2H3,(H2,25,30)
• InChIKey: QFHUNSZFYSTPSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{3-[({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]indol-1-yl}acetamide
• 别名: 2-{3-[({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetamide

理论计算性质

Provided by Chembridge

• LOG S: -4.43
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.7

JChem

• 摩尔折射率: 115.9552 cm^3
• 极化性: 45.557083 Å^3
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.030628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11827111
• LogD (pH = 7.4): 1.6697499
• Log P: 3.0942032