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

• ChemBase编号: 380070
• 分子式: C12H19N7O2
• 平均质量: 293.32496
• 单一同位素质量: 293.16002288
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NC(c1n[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C12H19N7O2/c1-5-19-8(4)9(6(2)18-19)14-11(20)13-7(3)10-15-12(21)17-16-10/h7H,5H2,1-4H3,(H2,13,14,20)(H2,15,16,17,21)
• InChIKey: SBDPIYIKFUDJLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.381394
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.074293
• LogD (pH = 7.4): -0.11281566
• Log P: -0.07307893
• 摩尔折射率: 88.988 cm^3
• 极化性: 28.276018 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: -0.32
• LOG S: -2.38
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 4