3-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea

• ChemBase编号: 546518
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c(cc(n1)C)CNC(=O)Nc1c(OCCOC)cccc1)C
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C16H22N4O3/c1-12-10-13(20(2)19-12)11-17-16(21)18-14-6-4-5-7-15(14)23-9-8-22-3/h4-7,10H,8-9,11H2,1-3H3,(H2,17,18,21)
• InChIKey: DYJCMNCKPZNFBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.963077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0992967
• LogD (pH = 7.4): 1.1001225
• Log P: 1.1001444
• 摩尔折射率: 99.9861 cm^3
• 极化性: 33.185146 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 7