1-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 558642
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(nc(n1)CC)CCn1c(=O)cccc1C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1nc(n(n1)C1Cc2c(C1)cccc2)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H24N4O/c1-3-19-22-20(11-12-24-15(2)7-6-10-21(24)26)25(23-19)18-13-16-8-4-5-9-17(16)14-18/h4-10,18H,3,11-14H2,1-2H3
• InChIKey: JTFCAYJMKPXVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]ethyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(2,3-dihydro-1H-inden-2-yl)-5-ethyl-1,2,4-triazol-3-yl]ethyl}-6-methylpyridin-2-one
• 别名: 1-{2-[1-(2,3-dihydro-1H-inden-2-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]ethyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6349916
• LogD (pH = 7.4): 3.6350536
• Log P: 3.6350543
• 摩尔折射率: 117.0763 cm^3
• 极化性: 38.737316 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.29
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5