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

• ChemBase编号: 675380
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCn1nc(cc1C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-12-8-13(2)20-18(9-12)17(16(5)22-20)11-19(25)21-6-7-24-15(4)10-14(3)23-24/h8-10,22H,6-7,11H2,1-5H3,(H,21,25)
• InChIKey: FNLNMAZPHLEAPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.827646
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9104266
• LogD (pH = 7.4): 2.9133685
• Log P: 2.9134061
• 摩尔折射率: 113.1367 cm^3
• 极化性: 39.33386 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: 3.02
• LOG S: -4.25
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5