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

• ChemBase编号: 227551
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)CC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(C)nn(c1C)CC)c[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-5-25-15(3)18(14(2)24-25)7-9-21(26)22-11-10-16-13-23-20-8-6-17(27-4)12-19(16)20/h6,8,12-13,23H,5,7,9-11H2,1-4H3,(H,22,26)
• InChIKey: VZYIRJFULSQUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164283461
• PubChem CID: 71754681

理论计算性质

• Acid pKa: 15.678198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5397618
• LogD (pH = 7.4): 2.542091
• Log P: 2.5421207
• 摩尔折射率: 118.996 cm^3
• 极化性: 41.992397 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds