N-(1-{2-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-indol-3-yl}propan-2-yl)acetamide

• ChemBase编号: 716163
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c2c(c3c([nH]2)cccc3)CC(NC(=O)C)C)n(nc(n1)C)c1ncccc1
• Canonical SMILES: CC(=O)NC(Cc1c2ccccc2[nH]c1c1nc(nn1c1ccccn1)C)C
• InChI: InChI=1S/C21H22N6O/c1-13(23-15(3)28)12-17-16-8-4-5-9-18(16)25-20(17)21-24-14(2)26-27(21)19-10-6-7-11-22-19/h4-11,13,25H,12H2,1-3H3,(H,23,28)
• InChIKey: YELPYDVNPORZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-indol-3-yl}propan-2-yl)acetamide
• IUPAC传统名: N-(1-{2-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-indol-3-yl}propan-2-yl)acetamide
• 别名: N-{1-methyl-2-[2-(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.8890295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.969716
• LogD (pH = 7.4): 2.969772
• Log P: 2.9697742
• 摩尔折射率: 119.5314 cm^3
• 极化性: 42.618008 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.56
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5