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

• ChemBase编号: 766849
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1n(c(c(c1C)CCC(=O)N(CCn1ccc2c1cccc2)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-15-18(16(2)23(4)21-15)9-10-20(25)22(3)13-14-24-12-11-17-7-5-6-8-19(17)24/h5-8,11-12H,9-10,13-14H2,1-4H3
• InChIKey: HRQOMNNEKNQYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5764027
• LogD (pH = 7.4): 2.578891
• Log P: 2.5789227
• 摩尔折射率: 112.299 cm^3
• 极化性: 39.492428 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6