3-ethyl-1-(6-methylpyridin-3-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 667192
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: C(=O)(Nc1cnc(cc1)C)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(nc1)C)CCn1cccn1
• InChI: InChI=1S/C14H19N5O/c1-3-18(9-10-19-8-4-7-16-19)14(20)17-13-6-5-12(2)15-11-13/h4-8,11H,3,9-10H2,1-2H3,(H,17,20)
• InChIKey: DTDBSDSBHCXXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(6-methylpyridin-3-yl)-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-(6-methylpyridin-3-yl)-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-(6-methylpyridin-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.320874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7203058
• LogD (pH = 7.4): 0.8233444
• Log P: 0.8248494
• 摩尔折射率: 89.5667 cm^3
• 极化性: 29.144201 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5