6-ethyl-3-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 627786
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2nc(c3c[nH]c4c3cccc4)nn2CCO)c(=O)n(c(c(c1)C)CC)C
• Canonical SMILES: OCCn1nc(nc1c1cc(C)c(n(c1=O)C)CC)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c1-4-18-13(2)11-15(21(28)25(18)3)20-23-19(24-26(20)9-10-27)16-12-22-17-8-6-5-7-14(16)17/h5-8,11-12,22,27H,4,9-10H2,1-3H3
• InChIKey: ANRHQSASZGSDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-[2-(2-hydroxyethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.228877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9865203
• LogD (pH = 7.4): 2.9865198
• Log P: 2.9865203
• 摩尔折射率: 132.3638 cm^3
• 极化性: 42.613995 Å^3
• 极化表面积: 87.04 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: 2.71
• LOG S: -4.27
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 5