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

• ChemBase编号: 332612
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1cc(nn1C)C
• InChI: InChI=1S/C19H24N4O/c1-11-6-12(2)19-17(7-11)16(14(4)21-19)9-18(24)20-10-15-8-13(3)22-23(15)5/h6-8,21H,9-10H2,1-5H3,(H,20,24)
• InChIKey: AXEXVUBNSUOAHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613815
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5557501
• LogD (pH = 7.4): 2.5565875
• Log P: 2.5565982
• 摩尔折射率: 108.3881 cm^3
• 极化性: 37.484493 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.33
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4