3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[2-(pyrazin-2-yl)ethyl]urea

• ChemBase编号: 635189
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCCc1nccnc1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCCc1nccnc1)C
• InChI: InChI=1S/C15H22N6O/c1-4-9-21-12(3)14(11(2)20-21)19-15(22)18-6-5-13-10-16-7-8-17-13/h7-8,10H,4-6,9H2,1-3H3,(H2,18,19,22)
• InChIKey: MXPZSUAAMCEKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[2-(pyrazin-2-yl)ethyl]urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-[2-(pyrazin-2-yl)ethyl]urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-(2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.409801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34613267
• LogD (pH = 7.4): 0.3467725
• Log P: 0.34682152
• 摩尔折射率: 96.8876 cm^3
• 极化性: 31.783413 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.4
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6