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

• ChemBase编号: 364865
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(CCCn1nccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(CCCn1cccn1)C)c([nH]2)C
• InChI: InChI=1S/C20H26N4O/c1-14-11-15(2)20-18(12-14)17(16(3)22-20)13-19(25)23(4)8-6-10-24-9-5-7-21-24/h5,7,9,11-12,22H,6,8,10,13H2,1-4H3
• InChIKey: AGQORKQSVZTOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.857048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8659742
• LogD (pH = 7.4): 2.8661087
• Log P: 2.8661103
• 摩尔折射率: 113.1576 cm^3
• 极化性: 39.497074 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: 2.74
• LOG S: -4.01
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6