2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 391138
• 分子式: C23H22F2N4O
• 平均质量: 408.4437864
• 单一同位素质量: 408.17616778
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1c([nH]c2c1cccc2F)C)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H22F2N4O/c1-13-19(18-8-5-9-21(25)23(18)28-13)11-22(30)27-14(2)20-12-26-29(15(20)3)17-7-4-6-16(24)10-17/h4-10,12,14,28H,11H2,1-3H3,(H,27,30)
• InChIKey: OGFHPIKKZYELFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.113056
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.037789
• LogD (pH = 7.4): 4.0378814
• Log P: 4.037883
• 摩尔折射率: 113.2963 cm^3
• 极化性: 43.6019 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.39
• LOG S: -7.23
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5