1-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 536376
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(cn(nc1)C)NC(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-11-3-5-12(6-4-11)14(7-8-20)18-15(21)17-13-9-16-19(2)10-13/h3-6,9-10,14,20H,7-8H2,1-2H3,(H2,17,18,21)
• InChIKey: YPVFHWKSOAZTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(1-methylpyrazol-4-yl)urea
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.38479
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.196444
• LogD (pH = 7.4): 1.196423
• Log P: 1.1964661
• 摩尔折射率: 93.8795 cm^3
• 极化性: 30.582699 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.64
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5