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

• ChemBase编号: 843626
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cn(nc1C)C
• InChI: InChI=1S/C12H19N7O/c1-4-5-19-8-14-16-11(19)6-13-12(20)15-10-7-18(3)17-9(10)2/h7-8H,4-6H2,1-3H3,(H2,13,15,20)
• InChIKey: PJIZEWVXUXSKIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.282246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5183169
• LogD (pH = 7.4): -0.51801735
• Log P: -0.51795876
• 摩尔折射率: 89.2692 cm^3
• 极化性: 27.715834 Å^3
• 极化表面积: 89.66 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: 0.33
• LOG S: -2.81
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5