3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 577733
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCc1ccncc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCc1ccncc1)C
• InChI: InChI=1S/C14H19N5O/c1-4-12-10(2)18-19(3)13(12)17-14(20)16-9-11-5-7-15-8-6-11/h5-8H,4,9H2,1-3H3,(H2,16,17,20)
• InChIKey: AAJNZUQPJVXVSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N'-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.845235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1042341
• LogD (pH = 7.4): 1.2127715
• Log P: 1.2143987
• 摩尔折射率: 89.3405 cm^3
• 极化性: 28.983461 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.15
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4