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

• ChemBase编号: 847712
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(n1ncc(c1)C)C)C
• InChI: InChI=1S/C20H26N4O/c1-6-18-14(4)17-8-12(2)7-16(19(17)23-18)10-21-20(25)15(5)24-11-13(3)9-22-24/h7-9,11,15,23H,6,10H2,1-5H3,(H,21,25)
• InChIKey: HUCQTYMDBSOXKT-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)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methylpyrazol-1-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.428949
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9500737
• LogD (pH = 7.4): 3.9501686
• Log P: 3.9501698
• 摩尔折射率: 112.7552 cm^3
• 极化性: 39.414967 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: 3.57
• LOG S: -4.72
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5