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

• ChemBase编号: 357224
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)CCn1cccn1
• InChI: InChI=1S/C20H26N4O/c1-5-23(11-12-24-10-6-9-21-24)18(25)13-17-16(4)22-20-15(3)8-7-14(2)19(17)20/h6-10,22H,5,11-13H2,1-4H3
• InChIKey: WTAJGTKZXMGZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(pyrazol-1-yl)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-ethyl-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: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1628258
• LogD (pH = 7.4): 3.162957
• Log P: 3.1629586
• 摩尔折射率: 113.0408 cm^3
• 极化性: 39.497295 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.06
• LOG S: -4.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6