N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 414496
• 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)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H26N4O/c1-6-16(17-9-10-21-24(17)5)23-18(25)11-15-14(4)22-20-13(3)8-7-12(2)19(15)20/h7-10,16,22H,6,11H2,1-5H3,(H,23,25)
• InChIKey: ANQGGMHWKBJSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.004757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.364223
• LogD (pH = 7.4): 3.364324
• Log P: 3.3643253
• 摩尔折射率: 112.7394 cm^3
• 极化性: 39.411617 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: 2.49
• LOG S: -3.79
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5