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

• ChemBase编号: 481685
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)N(C)C
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)N(C)C)C
• InChI: InChI=1S/C15H20N4O2/c1-10-13(11-8-6-7-9-12(11)21-5)14(19(4)17-10)16-15(20)18(2)3/h6-9H,1-5H3,(H,16,20)
• InChIKey: XITGXGSTBGXWBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 31.987135 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.949659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4625608
• LogD (pH = 7.4): 1.4628334
• Log P: 1.462838
• 摩尔折射率: 93.7387 cm^3

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.74