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

• ChemBase编号: 579932
• 分子式: C12H19N7O2
• 平均质量: 293.32496
• 单一同位素质量: 293.16002288
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCc1ncnn1C
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCc1ncnn1C)C)C
• InChI: InChI=1S/C12H19N7O2/c1-8-10(11(21-4)17-18(8)2)16-12(20)13-6-5-9-14-7-15-19(9)3/h7H,5-6H2,1-4H3,(H2,13,16,20)
• InChIKey: AUZWDQZUZDGHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4125395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.058828194
• LogD (pH = 7.4): -0.059115015
• Log P: -0.05871292
• 摩尔折射率: 102.0407 cm^3
• 极化性: 28.43532 Å^3
• 极化表面积: 98.89 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: -0.36
• LOG S: -2.34
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 5