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

• ChemBase编号: 722654
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: n1n(c(c(c1C)CCNC(=O)Cc1c([nH]c2c1cccc2F)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C20H25FN4O/c1-5-25-14(4)15(13(3)24-25)9-10-22-19(26)11-17-12(2)23-20-16(17)7-6-8-18(20)21/h6-8,23H,5,9-11H2,1-4H3,(H,22,26)
• InChIKey: SNPNAMFNXJAJAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.595151
• LogD (pH = 7.4): 2.5974572
• Log P: 2.5974867
• 摩尔折射率: 113.2979 cm^3
• 极化性: 39.04544 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6