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

• ChemBase编号: 483294
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H28N4O/c1-14-8-9-15(2)21-20(14)18(16(3)23-21)11-19(26)24(4)10-6-7-17-12-22-25(5)13-17/h8-9,12-13,23H,6-7,10-11H2,1-5H3
• InChIKey: XBTYNEAUGZTNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 3.4620287
• LogD (pH = 7.4): 3.4621315
• Log P: 3.4621327
• 摩尔折射率: 118.1718 cm^3
• 极化性: 41.258522 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: 2.84
• LOG S: -4.19
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6