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

• ChemBase编号: 577131
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)NC(c1ccnn1C)CC)C
• InChI: InChI=1S/C20H26N6O2/c1-6-15(16-11-12-21-25(16)3)22-20(27)23-19-18(13(2)24-26(19)4)14-9-7-8-10-17(14)28-5/h7-12,15H,6H2,1-5H3,(H2,22,23,27)
• InChIKey: PLZXPSNTUOQITF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea
• IUPAC传统名: 3-[4-(2-methoxyphenyl)-2,5-dimethylpyrazol-3-yl]-1-[1-(2-methylpyrazol-3-yl)propyl]urea
• 别名: N-[4-(2-methoxyphenyl)-1,3-dimethyl-1H-pyrazol-5-yl]-N'-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.978584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2502131
• LogD (pH = 7.4): 2.250588
• Log P: 2.2505937
• 摩尔折射率: 131.1783 cm^3
• 极化性: 41.990005 Å^3
• 极化表面积: 86.0 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.05
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6