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

• ChemBase编号: 676234
• 分子式: C10H15N7O2
• 平均质量: 265.2718
• 单一同位素质量: 265.12872276
• SMILES: c1(c(nn(c1)C)C)NC(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C10H15N7O2/c1-6-7(5-17(2)16-6)12-9(18)11-4-3-8-13-10(19)15-14-8/h5H,3-4H2,1-2H3,(H2,11,12,18)(H2,13,14,15,19)
• InChIKey: CCDVCLLBLRQEIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554021
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.9617927
• LogD (pH = 7.4): -0.9883648
• Log P: -0.9611997
• 摩尔折射率: 79.2952 cm^3
• 极化性: 24.708178 Å^3
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.49
• LOG S: -1.17
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 4