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

• ChemBase编号: 747387
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ncn2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(=O)c1cc(c(=O)[nH]c1C)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N4O2/c1-11-16(12(2)24)9-17(19(25)22-11)18-20-10-21-23(18)15-7-13-5-3-4-6-14(13)8-15/h3-6,9-10,15H,7-8H2,1-2H3,(H,22,25)
• InChIKey: UAEGFPCSUTZJLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.743553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8833746
• LogD (pH = 7.4): 1.8832026
• Log P: 1.883377
• 摩尔折射率: 107.7689 cm^3
• 极化性: 35.28836 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.8
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3