3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 426838
• 分子式: C11H18N8O2S
• 平均质量: 326.37802
• 单一同位素质量: 326.12734286
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCSc1nnnn1C)C)C
• InChI: InChI=1S/C11H18N8O2S/c1-7-8(9(21-4)15-18(7)2)13-10(20)12-5-6-22-11-14-16-17-19(11)3/h5-6H2,1-4H3,(H2,12,13,20)
• InChIKey: WGUGMZMZMVOVBX-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-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-(3-methoxy-1,5-dimethylpyrazol-4-yl)-1-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 10.411471
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39925006
• LogD (pH = 7.4): 0.39886105
• Log P: 0.39926285
• 摩尔折射率: 109.3252 cm^3
• 极化性: 30.707832 Å^3
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.0
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 6