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

• ChemBase编号: 745704
• 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)NCc1c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)CNC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H26N4O/c1-6-24-11-16(14(4)23-24)10-21-18(25)9-17-15(5)22-20-13(3)8-7-12(2)19(17)20/h7-8,11,22H,6,9-10H2,1-5H3,(H,21,25)
• InChIKey: GTXHHIVIMFMYRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.695096
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9927444
• LogD (pH = 7.4): 2.9933965
• Log P: 2.9934049
• 摩尔折射率: 113.2592 cm^3
• 极化性: 39.32893 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: 2.61
• LOG S: -3.9
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5