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

• ChemBase编号: 665737
• 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)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O/c1-11-8-12(2)20-18(9-11)17(13(3)22-20)10-19(25)21-7-6-16-14(4)23-24-15(16)5/h8-9,22H,6-7,10H2,1-5H3,(H,21,25)(H,23,24)
• InChIKey: BQTDFPLGMWRZCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.103927
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9977503
• LogD (pH = 7.4): 3.0011005
• Log P: 3.0011435
• 摩尔折射率: 103.1993 cm^3
• 极化性: 39.33253 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.04
• LOG S: -4.26
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5