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

• ChemBase编号: 391187
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1cc(nn1C)c1ccccn1)C
• InChI: InChI=1S/C16H20N8O/c1-4-24-15(18-10-19-24)11(2)20-16(25)21-14-9-13(22-23(14)3)12-7-5-6-8-17-12/h5-11H,4H2,1-3H3,(H2,20,21,25)
• InChIKey: CNSBEAUWMFMADD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.195511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2839797
• LogD (pH = 7.4): 1.2840421
• Log P: 1.2840436
• 摩尔折射率: 116.146 cm^3
• 极化性: 35.946186 Å^3
• 极化表面积: 102.55 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: 0.48
• LOG S: -2.09
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5