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

• ChemBase编号: 794554
• 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(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C20H26N4O/c1-6-24-12-16(10-21-24)11-23(5)18(25)9-17-15(4)22-20-14(3)8-7-13(2)19(17)20/h7-8,10,12,22H,6,9,11H2,1-5H3
• InChIKey: AKJNJSBRHHNTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.964771
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0856357
• LogD (pH = 7.4): 3.0857098
• Log P: 3.0857108
• 摩尔折射率: 113.5644 cm^3
• 极化性: 39.411076 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: 2.56
• LOG S: -3.85
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5