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

• ChemBase编号: 658430
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NCCOCCO)cc1
• Canonical SMILES: OCCOCCNC(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C16H22N4O3/c1-12-11-13(2)20(19-12)15-5-3-14(4-6-15)18-16(22)17-7-9-23-10-8-21/h3-6,11,21H,7-10H2,1-2H3,(H2,17,18,22)
• InChIKey: ZHHWZGVXXSGXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611169
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7794448
• LogD (pH = 7.4): 0.7807426
• Log P: 0.7807592
• 摩尔折射率: 89.9331 cm^3
• 极化性: 33.789986 Å^3
• 极化表面积: 88.41 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: 3
• Log P: 1.22
• LOG S: -2.56
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 7