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

• ChemBase编号: 464169
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cn1ncc(c1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cn1ncc(c1)C)C
• InChI: InChI=1S/C19H24N4O/c1-5-17-14(4)16-7-12(2)6-15(19(16)22-17)9-20-18(24)11-23-10-13(3)8-21-23/h6-8,10,22H,5,9,11H2,1-4H3,(H,20,24)
• InChIKey: ZZPKDEFYRZQOOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.446436
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3813028
• LogD (pH = 7.4): 3.3814044
• Log P: 3.3814056
• 摩尔折射率: 108.2613 cm^3
• 极化性: 37.570007 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: 2
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.32
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5