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

• ChemBase编号: 330749
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)N[C@H](Cc1ccc(cc1)O)CO
• Canonical SMILES: OC[C@@H](Cc1ccc(cc1)O)NC(=O)Nc1n(C)nc(c1C)CC
• InChI: InChI=1S/C17H24N4O3/c1-4-15-11(2)16(21(3)20-15)19-17(24)18-13(10-22)9-12-5-7-14(23)8-6-12/h5-8,13,22-23H,4,9-10H2,1-3H3,(H2,18,19,24)/t13-/m1/s1
• InChIKey: IHXQSIGOHWRHOQ-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504272
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.0423558
• LogD (pH = 7.4): 2.0394113
• Log P: 2.0427992
• 摩尔折射率: 104.2217 cm^3
• 极化性: 34.80743 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.12
• LOG S: -2.85
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6