5-[1-ethyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 463697
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(n(n1)CC)C1CN(C(=O)CC1)CCOC)c1c[nH]c2c1cccc2
• Canonical SMILES: COCCN1CC(CCC1=O)c1nc(nn1CC)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-3-25-20(14-8-9-18(26)24(13-14)10-11-27-2)22-19(23-25)16-12-21-17-7-5-4-6-15(16)17/h4-7,12,14,21H,3,8-11,13H2,1-2H3
• InChIKey: KQVKSLLJFKZPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-ethyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-[2-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-[1-ethyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 13.243219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2755868
• LogD (pH = 7.4): 2.275594
• Log P: 2.2755947
• 摩尔折射率: 126.0637 cm^3
• 极化性: 41.24686 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.51
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6