1-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 335423
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCC(n1nc(cc1NC(=O)N(CC(c1cccc(c1)O)O)CC)C)CC
• InChI: InChI=1S/C20H30N4O3/c1-5-16(6-2)24-19(11-14(4)22-24)21-20(27)23(7-3)13-18(26)15-9-8-10-17(25)12-15/h8-12,16,18,25-26H,5-7,13H2,1-4H3,(H,21,27)
• InChIKey: WFSCFTLIGBHXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-ethyl-1-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]urea
• 别名: N-ethyl-N'-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 9.361533
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9385316
• LogD (pH = 7.4): 2.934395
• Log P: 2.9390926
• 摩尔折射率: 117.6593 cm^3
• 极化性: 40.38921 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.01
• LOG S: -3.92
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 8