2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 780722
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c1(c2c(=O)[nH]c(=O)n(c2)C)n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H18N6O3/c1-23-9-13(17(26)21-18(23)27)16-20-15(8-14(19)25)22-24(16)12-6-10-4-2-3-5-11(10)7-12/h2-5,9,12H,6-8H2,1H3,(H2,19,25)(H,21,26,27)
• InChIKey: FSLPIZMTMBQUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-2,4-dioxo-3H-pyrimidin-5-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.530221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1759044
• LogD (pH = 7.4): 1.1727663
• Log P: 1.1759446
• 摩尔折射率: 108.0109 cm^3
• 极化性: 36.10731 Å^3
• 极化表面积: 123.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.8
• 极化表面积: 128.66 Å^2
• 可自由旋转的化学键: 4