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

• ChemBase编号: 468403
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N(CC(c1cccc(c1)O)O)CC)C
• InChI: InChI=1S/C19H28N4O3/c1-5-10-23-14(4)18(13(3)21-23)20-19(26)22(6-2)12-17(25)15-8-7-9-16(24)11-15/h7-9,11,17,24-25H,5-6,10,12H2,1-4H3,(H,20,26)
• InChIKey: SWQDILZIIAIMEB-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-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
• 别名: N'-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.356625
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1095219
• LogD (pH = 7.4): 2.1055143
• Log P: 2.1102655
• 摩尔折射率: 114.6129 cm^3
• 极化性: 38.473835 Å^3
• 极化表面积: 90.62 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: 2.36
• LOG S: -3.26
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7