5-[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 820146
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c2nc(c3c[nH]c4c3cccc4)nn2CCCC)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CCCCn1nc(nc1c1cn(C)c(=O)[nH]c1=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c1-3-4-9-25-17(14-11-24(2)19(27)22-18(14)26)21-16(23-25)13-10-20-15-8-6-5-7-12(13)15/h5-8,10-11,20H,3-4,9H2,1-2H3,(H,22,26,27)
• InChIKey: PHBSFOPFBGXZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-butyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.530111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.268391
• LogD (pH = 7.4): 3.2652524
• Log P: 3.2684314
• 摩尔折射率: 123.244 cm^3
• 极化性: 39.75149 Å^3
• 极化表面积: 95.91 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: 2.25
• LOG S: -3.78
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 5