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

• ChemBase编号: 741204
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CCn1nccc1)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C19H24N4O/c1-13-6-7-14(2)19-18(13)16(15(3)21-19)12-17(24)22(4)10-11-23-9-5-8-20-23/h5-9,21H,10-12H2,1-4H3
• InChIKey: MAOWZNMBZNHHSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.806018
• LogD (pH = 7.4): 2.806149
• Log P: 2.8061507
• 摩尔折射率: 108.2922 cm^3
• 极化性: 37.65205 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5