3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase编号: 863603
• 分子式: C13H22N8O
• 平均质量: 306.36678
• 单一同位素质量: 306.19165736
• SMILES: n1c(nn(c1C)C)NC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1nc(n(n1)C)C)C
• InChI: InChI=1S/C13H22N8O/c1-8(2)6-10(11-14-7-15-21(11)5)17-13(22)18-12-16-9(3)20(4)19-12/h7-8,10H,6H2,1-5H3,(H2,17,18,19,22)
• InChIKey: DJMZSEXVAPSXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 11.673453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0060906
• LogD (pH = 7.4): 1.0061097
• Log P: 1.0061322
• 摩尔折射率: 107.1432 cm^3
• 极化性: 30.530855 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.4
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5